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]+ 341.079976 178.1
[M+Na]+ 363.061918 190.3
[M-H]- 339.065424 181.4
[M+NH4]+ 358.106523 189.6
[M+K]+ 379.035858 186.5
[M+H-H2O]+ 323.069960 167.8
[M+HCOO]- 385.070901 189.2
[M+CH3COO]- 399.086551 188.0
[M+Na-2H]- 361.047366 182.2
[M]+ 340.07215142 178.7
[M]- 340.07324858 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.