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
1
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]+ 307.11894 172.8
[M+Na]+ 329.10088 182.9
[M-H]- 305.10438 176.2
[M+NH4]+ 324.14548 184.4
[M+K]+ 345.07482 179.9
[M+H-H2O]+ 289.10892 162.9
[M+HCOO]- 351.10986 188.3
[M+CH3COO]- 365.12551 182.7
[M+Na-2H]- 327.08633 177.9
[M]+ 306.11111 171.2
[M]- 306.11221 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.