CID 101062

59468-44-9

Structural Information

Molecular Formula
C19H13ClFN3O2
SMILES
CC1=NC(=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F)C(=O)O
InChI
InChI=1S/C19H13ClFN3O2/c1-10-23-18(19(25)26)16-9-22-17(12-4-2-3-5-14(12)21)13-8-11(20)6-7-15(13)24(10)16/h2-8H,9H2,1H3,(H,25,26)
InChIKey
WZNYKINYEPCGAZ-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

369.06802 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07530 182.3
[M+Na]+ 392.05724 194.9
[M-H]- 368.06074 187.1
[M+NH4]+ 387.10184 194.8
[M+K]+ 408.03118 191.3
[M+H-H2O]+ 352.06528 172.6
[M+HCOO]- 414.06622 193.9
[M+CH3COO]- 428.08187 192.6
[M+Na-2H]- 390.04269 183.9
[M]+ 369.06747 183.3
[M]- 369.06857 183.3
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

patents stripe