CID 15426324

Refchem:237129

Structural Information

Molecular Formula
C9H6N2O2
SMILES
C1=CC=C2C(=C1)C(=O)N=CC(=O)N2
InChI
InChI=1S/C9H6N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-5H,(H,11,12)
InChIKey
IAIGWBZFHIEWJI-UHFFFAOYSA-N
Compound name
1H-1,4-benzodiazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

59
References

1144
Patents

174.04292 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05020 129.2
[M+Na]+ 197.03214 139.7
[M-H]- 173.03564 132.3
[M+NH4]+ 192.07674 146.6
[M+K]+ 213.00608 140.3
[M+H-H2O]+ 157.04018 123.1
[M+HCOO]- 219.04112 151.2
[M+CH3COO]- 233.05677 143.0
[M+Na-2H]- 195.01759 139.4
[M]+ 174.04237 127.8
[M]- 174.04347 127.8
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

patents stripe