CID 10315237

Chembl3246755

Structural Information

Molecular Formula
C17H13ClN4O2
SMILES
C1=CC=C(C=C1)C2=NC(C3=NN=C(N3C4=C2C=C(C=C4)Cl)CO)O
InChI
InChI=1S/C17H13ClN4O2/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-17(24)16-21-20-14(9-23)22(13)16/h1-8,17,23-24H,9H2
InChIKey
WRWQGLJVKHCNMY-UHFFFAOYSA-N
Compound name
8-chloro-1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0727 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07998 178.1
[M+Na]+ 363.06192 190.3
[M-H]- 339.06542 181.4
[M+NH4]+ 358.10652 189.6
[M+K]+ 379.03586 186.5
[M+H-H2O]+ 323.06996 167.8
[M+HCOO]- 385.07090 189.2
[M+CH3COO]- 399.08655 188.0
[M+Na-2H]- 361.04737 182.2
[M]+ 340.07215 178.7
[M]- 340.07325 178.7
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

No patent data available for this compound.