CID 29306

1h-1,3,4-benzotriazepine-2,5-dione, 3,4-dihydro-3-benzyl-

Structural Information

Molecular Formula
C15H13N3O2
SMILES
C1=CC=C(C=C1)CN2C(=O)NC3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C15H13N3O2/c19-14-12-8-4-5-9-13(12)16-15(20)18(17-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,20)(H,17,19)
InChIKey
NMOGZPSLOZNTTK-UHFFFAOYSA-N
Compound name
3-benzyl-1,4-dihydro-1,3,4-benzotriazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.10077 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 161.8
[M+Na]+ 290.08999 168.8
[M-H]- 266.09349 163.9
[M+NH4]+ 285.13459 172.9
[M+K]+ 306.06393 166.8
[M+H-H2O]+ 250.09803 152.5
[M+HCOO]- 312.09897 176.2
[M+CH3COO]- 326.11462 171.1
[M+Na-2H]- 288.07544 166.9
[M]+ 267.10022 154.9
[M]- 267.10132 154.9
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.