CID 29306

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

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]+ 268.108046 161.8
[M+Na]+ 290.089988 168.8
[M-H]- 266.093494 163.9
[M+NH4]+ 285.134593 172.9
[M+K]+ 306.063928 166.8
[M+H-H2O]+ 250.098030 152.5
[M+HCOO]- 312.098971 176.2
[M+CH3COO]- 326.114621 171.1
[M+Na-2H]- 288.075436 166.9
[M]+ 267.10022142 154.9
[M]- 267.10131858 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.