CID 135574834

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

Structural Information

Molecular Formula
C20H14ClN3O
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C20H14ClN3O/c21-15-11-12-18-17(13-15)19(14-7-3-1-4-8-14)23-24(20(25)22-18)16-9-5-2-6-10-16/h1-13H,(H,22,25)
InChIKey
YUVIAEXXGNPDJU-UHFFFAOYSA-N
Compound name
7-chloro-3,5-diphenyl-1H-1,3,4-benzotriazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.08255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08983 183.0
[M+Na]+ 370.07177 192.9
[M-H]- 346.07527 189.1
[M+NH4]+ 365.11637 192.6
[M+K]+ 386.04571 188.6
[M+H-H2O]+ 330.07981 172.0
[M+HCOO]- 392.08075 195.0
[M+CH3COO]- 406.09640 192.2
[M+Na-2H]- 368.05722 187.9
[M]+ 347.08200 180.0
[M]- 347.08310 180.0
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.