CID 12562545

Pyrazolam

Structural Information

Molecular Formula
C16H12BrN5
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4
InChI
InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3
InChIKey
BGRWSFIQQPVEML-UHFFFAOYSA-N
Compound name
8-bromo-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

338
Patents

353.02762 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03490 172.2
[M+Na]+ 376.01684 186.3
[M-H]- 352.02034 179.2
[M+NH4]+ 371.06144 186.1
[M+K]+ 391.99078 176.7
[M+H-H2O]+ 336.02488 168.3
[M+HCOO]- 398.02582 187.5
[M+CH3COO]- 412.04147 184.5
[M+Na-2H]- 374.00229 179.4
[M]+ 353.02707 189.0
[M]- 353.02817 189.0
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