CID 119094

Mono-n-demethyladinazolam

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

20
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 180.0
[M+Na]+ 360.09866 191.4
[M-H]- 336.10216 184.9
[M+NH4]+ 355.14326 192.4
[M+K]+ 376.07260 187.1
[M+H-H2O]+ 320.10670 168.2
[M+HCOO]- 382.10764 194.2
[M+CH3COO]- 396.12329 190.1
[M+Na-2H]- 358.08411 185.4
[M]+ 337.10889 180.7
[M]- 337.10999 180.7
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

No patent data available for this compound.