CID 3048693

5h-1,2,4-benzotriazepin-5-one, 1,4-dihydro-4-phenyl-

Structural Information

Molecular Formula
C14H11N3O
SMILES
C1=CC=C(C=C1)N2C=NNC3=CC=CC=C3C2=O
InChI
InChI=1S/C14H11N3O/c18-14-12-8-4-5-9-13(12)16-15-10-17(14)11-6-2-1-3-7-11/h1-10,16H
InChIKey
CCUUJSNMNRNAAS-UHFFFAOYSA-N
Compound name
4-phenyl-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.09021 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.097486 153.0
[M+Na]+ 260.079428 160.9
[M-H]- 236.082934 156.6
[M+NH4]+ 255.124033 165.9
[M+K]+ 276.053368 159.4
[M+H-H2O]+ 220.087470 143.8
[M+HCOO]- 282.088411 170.2
[M+CH3COO]- 296.104061 163.7
[M+Na-2H]- 258.064876 160.8
[M]+ 237.08966142 147.8
[M]- 237.09075858 147.8
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.