CID 12611937

Desmethyladinazolam

Structural Information

Molecular Formula
C17H14ClN5
SMILES
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)CN
InChI
InChI=1S/C17H14ClN5/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-10-16-22-21-15(9-19)23(14)16/h1-8H,9-10,19H2
InChIKey
IITNCTOGXYNNRY-UHFFFAOYSA-N
Compound name
(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

323.09378 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10106 175.8
[M+Na]+ 346.08300 187.7
[M-H]- 322.08650 180.5
[M+NH4]+ 341.12760 188.6
[M+K]+ 362.05694 183.4
[M+H-H2O]+ 306.09104 164.3
[M+HCOO]- 368.09198 189.8
[M+CH3COO]- 382.10763 186.1
[M+Na-2H]- 344.06845 180.9
[M]+ 323.09323 175.3
[M]- 323.09433 175.3
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