CID 59833

3-methyl-4-oxo-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-1-carbaldehyde

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC1CN(C2=CC=CC=C2NC1=O)C=O
InChI
InChI=1S/C11H12N2O2/c1-8-6-13(7-14)10-5-3-2-4-9(10)12-11(8)15/h2-5,7-8H,6H2,1H3,(H,12,15)
InChIKey
FKIQEBMKCDEDBS-UHFFFAOYSA-N
Compound name
3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 140.7
[M+Na]+ 227.07909 148.2
[M-H]- 203.08259 142.7
[M+NH4]+ 222.12369 156.8
[M+K]+ 243.05303 148.8
[M+H-H2O]+ 187.08713 134.0
[M+HCOO]- 249.08807 157.9
[M+CH3COO]- 263.10372 185.7
[M+Na-2H]- 225.06454 146.3
[M]+ 204.08932 136.2
[M]- 204.09042 136.2
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

No patent data available for this compound.