CID 4416603

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

Structural Information

Molecular Formula
C23H22Br2N2O2
SMILES
CC1(CC(=CC2(C1)N3C(CC(=N3)C4=CC=C(C=C4)Br)C5=C(O2)C=CC(=C5)Br)O)C
InChI
InChI=1S/C23H22Br2N2O2/c1-22(2)11-17(28)12-23(13-22)27-20(18-9-16(25)7-8-21(18)29-23)10-19(26-27)14-3-5-15(24)6-4-14/h3-9,12,20,28H,10-11,13H2,1-2H3
InChIKey
AGLYVYHSQGIILI-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-bromophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.0048 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.01208 197.5
[M+Na]+ 538.99402 207.3
[M-H]- 514.99752 206.9
[M+NH4]+ 534.03862 212.3
[M+K]+ 554.96796 193.9
[M+H-H2O]+ 499.00206 204.6
[M+HCOO]- 561.00300 204.6
[M+CH3COO]- 575.01865 207.5
[M+Na-2H]- 536.97947 200.2
[M]+ 516.00425 230.6
[M]- 516.00535 230.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.