CID 119094

N-desmethyladinazolam

Structural Information

Molecular Formula
C18H16ClN5
SMILES
CNCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI
InChI=1S/C18H16ClN5/c1-20-10-16-22-23-17-11-21-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,20H,10-11H2,1H3
InChIKey
XPMACCNVZKHGPT-UHFFFAOYSA-N
Compound name
1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

30
Patents

337.10944 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11672 178.7
[M+Na]+ 360.09866 193.2
[M+NH4]+ 355.14326 186.2
[M+K]+ 376.07260 187.0
[M-H]- 336.10216 182.5
[M+Na-2H]- 358.08411 186.3
[M]+ 337.10889 182.3
[M]- 337.10999 182.3
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