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

0
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

literature stripe

Patent stripe

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