CID 3048714

1h-1,2,4-benzotriazepine-3-carboxamide, 4,5-dihydro-7-chloro-5-oxo-4-phenyl-

Structural Information

Molecular Formula
C15H11ClN4O2
SMILES
C1=CC=C(C=C1)N2C(=O)C3=C(C=CC(=C3)Cl)NN=C2C(=O)N
InChI
InChI=1S/C15H11ClN4O2/c16-9-6-7-12-11(8-9)15(22)20(10-4-2-1-3-5-10)14(13(17)21)19-18-12/h1-8,18H,(H2,17,21)
InChIKey
YOYVSFHLSDPKOR-UHFFFAOYSA-N
Compound name
7-chloro-5-oxo-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05707 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06435 169.7
[M+Na]+ 337.04629 179.3
[M-H]- 313.04979 173.3
[M+NH4]+ 332.09089 180.5
[M+K]+ 353.02023 177.6
[M+H-H2O]+ 297.05433 159.9
[M+HCOO]- 359.05527 182.3
[M+CH3COO]- 373.07092 179.5
[M+Na-2H]- 335.03174 173.9
[M]+ 314.05652 166.3
[M]- 314.05762 166.3
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.