PubChemLite - 172985-22-7 (C22H23BrN2O3)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Br)N

InChI

InChI=1S/C22H23BrN2O3/c1-4-5-16-15-11-27-22(2,3)10-14(15)17-18(24)20(28-21(17)25-16)19(26)12-6-8-13(23)9-7-12/h6-9H,4-5,10-11,24H2,1-3H3

InChIKey

KTMVTDOFLYZTBF-UHFFFAOYSA-N

Compound name

(3-amino-12,12-dimethyl-8-propyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-bromophenyl)methanone

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]+	443.09648	203.1
[M+Na]+	465.07842	215.1
[M-H]-	441.08192	213.8
[M+NH4]+	460.12302	218.0
[M+K]+	481.05236	204.8
[M+H-H2O]+	425.08646	201.1
[M+HCOO]-	487.08740	217.8
[M+CH3COO]-	501.10305	214.8
[M+Na-2H]-	463.06387	205.5
[M]+	442.08865	225.7
[M]-	442.08975	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09648

203.1

[M+Na]+

465.07842

215.1

[M-H]-

441.08192

213.8

[M+NH4]+

460.12302

218.0

[M+K]+

481.05236

204.8

[M+H-H2O]+

425.08646

201.1

[M+HCOO]-

487.08740

217.8

[M+CH3COO]-

501.10305

214.8

[M+Na-2H]-

463.06387

205.5

[M]+

442.08865

225.7

[M]-

442.08975

225.7

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

172985-22-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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