CID 1032830

Phenazolam

Structural Information

Molecular Formula
C17H12BrClN4
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H12BrClN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChIKey
BUTCFAZTKZDYCN-UHFFFAOYSA-N
Compound name
8-bromo-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

14
Patents

385.99338 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.00066 178.3
[M+Na]+ 408.98260 194.1
[M-H]- 384.98610 186.2
[M+NH4]+ 404.02720 193.4
[M+K]+ 424.95654 183.5
[M+H-H2O]+ 368.99064 174.9
[M+HCOO]- 430.99158 190.3
[M+CH3COO]- 445.00723 191.0
[M+Na-2H]- 406.96805 184.1
[M]+ 385.99283 197.0
[M]- 385.99393 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe