CID 135624028

2855-58-5

Structural Information

Molecular Formula
C14H10ClN3O
SMILES
C1=CC=C(C=C1)C2=NNC(=O)NC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C14H10ClN3O/c15-10-6-7-12-11(8-10)13(17-18-14(19)16-12)9-4-2-1-3-5-9/h1-8H,(H2,16,18,19)
InChIKey
OGYKKDONUSFVPE-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1,3-dihydro-1,3,4-benzotriazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.05124 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05852 158.8
[M+Na]+ 294.04046 173.0
[M+NH4]+ 289.08506 165.9
[M+K]+ 310.01440 166.4
[M-H]- 270.04396 161.3
[M+Na-2H]- 292.02591 166.6
[M]+ 271.05069 161.8
[M]- 271.05179 161.8
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.