CID 29305

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

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC=C2C(=C1)C(=O)NNC(=O)N2
InChI
InChI=1S/C8H7N3O2/c12-7-5-3-1-2-4-6(5)9-8(13)11-10-7/h1-4H,(H,10,12)(H2,9,11,13)
InChIKey
CVZWVWUMINKTDA-UHFFFAOYSA-N
Compound name
3,4-dihydro-1H-1,3,4-benzotriazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

177.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 135.2
[M+Na]+ 200.04305 142.4
[M-H]- 176.04655 133.3
[M+NH4]+ 195.08765 149.3
[M+K]+ 216.01699 141.8
[M+H-H2O]+ 160.05109 127.6
[M+HCOO]- 222.05203 149.2
[M+CH3COO]- 236.06768 145.6
[M+Na-2H]- 198.02850 141.9
[M]+ 177.05328 126.3
[M]- 177.05438 126.3
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.