CID 154699804

Ns00117535

Structural Information

Molecular Formula
C17H14N4O2
SMILES
C1=CC=C(C=C1)C2=NC(C3=NN=C(N3C4=CC=CC=C42)CO)O
InChI
InChI=1S/C17H14N4O2/c22-10-14-19-20-16-17(23)18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9,17,22-23H,10H2
InChIKey
MTACNNZEKCJJGY-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

306.11166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.118936 172.8
[M+Na]+ 329.100878 182.9
[M-H]- 305.104384 176.2
[M+NH4]+ 324.145483 184.4
[M+K]+ 345.074818 179.9
[M+H-H2O]+ 289.108920 162.9
[M+HCOO]- 351.109861 188.3
[M+CH3COO]- 365.125511 182.7
[M+Na-2H]- 327.086326 177.9
[M]+ 306.11111142 171.2
[M]- 306.11220858 171.2
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.