CID 135624027

2h-1,3,4-benzotriazepin-2-one, 1,3-dihydro-7-chloro-3-methyl-5-phenyl-

Structural Information

Molecular Formula
C15H12ClN3O
SMILES
CN1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C15H12ClN3O/c1-19-15(20)17-13-8-7-11(16)9-12(13)14(18-19)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,20)
InChIKey
UUJRDPYACRJTIV-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-5-phenyl-1H-1,3,4-benzotriazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0669 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07418 163.1
[M+Na]+ 308.05612 173.6
[M-H]- 284.05962 166.7
[M+NH4]+ 303.10072 175.7
[M+K]+ 324.03006 171.0
[M+H-H2O]+ 268.06416 153.6
[M+HCOO]- 330.06510 175.7
[M+CH3COO]- 344.08075 173.7
[M+Na-2H]- 306.04157 168.6
[M]+ 285.06635 160.8
[M]- 285.06745 160.8
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.