CID 3048697

5h-1,2,4-benzotriazepin-5-one, 1,4-dihydro-7-chloro-4-phenyl-

Structural Information

Molecular Formula
C14H10ClN3O
SMILES
C1=CC=C(C=C1)N2C=NNC3=C(C2=O)C=C(C=C3)Cl
InChI
InChI=1S/C14H10ClN3O/c15-10-6-7-13-12(8-10)14(19)18(9-16-17-13)11-4-2-1-3-5-11/h1-9,17H
InChIKey
RGLKWFQJNMOUDU-UHFFFAOYSA-N
Compound name
7-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.05124 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.058516 158.3
[M+Na]+ 294.040458 168.4
[M-H]- 270.043964 161.7
[M+NH4]+ 289.085063 171.2
[M+K]+ 310.014398 165.8
[M+H-H2O]+ 254.048500 148.8
[M+HCOO]- 316.049441 171.2
[M+CH3COO]- 330.065091 169.1
[M+Na-2H]- 292.025906 165.1
[M]+ 271.05069142 155.4
[M]- 271.05178858 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.