PubChemLite - 9-bromo-2-(4-fluorophenyl)-5',5'-dimethyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,1'-cyclohex[2]en]-3'-ol (C23H22BrFN2O2)

Structural Information

Molecular Formula

SMILES

CC1(CC(=CC2(C1)N3C(CC(=N3)C4=CC=C(C=C4)F)C5=C(O2)C=CC(=C5)Br)O)C

InChI

InChI=1S/C23H22BrFN2O2/c1-22(2)11-17(28)12-23(13-22)27-20(18-9-15(24)5-8-21(18)29-23)10-19(26-27)14-3-6-16(25)7-4-14/h3-9,12,20,28H,10-11,13H2,1-2H3

InChIKey

PRHICMFHGQFLPI-UHFFFAOYSA-N

Compound name

9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	457.09215	206.3
[M+Na]+	479.07409	218.5
[M-H]-	455.07759	214.9
[M+NH4]+	474.11869	222.4
[M+K]+	495.04803	206.3
[M+H-H2O]+	439.08213	202.6
[M+HCOO]-	501.08307	215.6
[M+CH3COO]-	515.09872	216.5
[M+Na-2H]-	477.05954	208.3
[M]+	456.08432	222.6
[M]-	456.08542	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.09215

206.3

[M+Na]+

479.07409

218.5

[M-H]-

455.07759

214.9

[M+NH4]+

474.11869

222.4

[M+K]+

495.04803

206.3

[M+H-H2O]+

439.08213

202.6

[M+HCOO]-

501.08307

215.6

[M+CH3COO]-

515.09872

216.5

[M+Na-2H]-

477.05954

208.3

[M]+

456.08432

222.6

[M]-

456.08542

222.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

9-bromo-2-(4-fluorophenyl)-5',5'-dimethyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,1'-cyclohex[2]en]-3'-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe