CID 6448638

1,3,4,5-tetrahydro-4-methyl-5-(1-oxo-2-butenyl)-2h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula
C14H16N2O2
SMILES
C/C=C/C(=O)N1C(CC(=O)NC2=CC=CC=C21)C
InChI
InChI=1S/C14H16N2O2/c1-3-6-14(18)16-10(2)9-13(17)15-11-7-4-5-8-12(11)16/h3-8,10H,9H2,1-2H3,(H,15,17)/b6-3+
InChIKey
PBFPNGRDAYNHPS-ZZXKWVIFSA-N
Compound name
5-[(E)-but-2-enoyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.12119 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 152.6
[M+Na]+ 267.11041 159.0
[M-H]- 243.11391 154.3
[M+NH4]+ 262.15501 167.2
[M+K]+ 283.08435 159.0
[M+H-H2O]+ 227.11845 145.6
[M+HCOO]- 289.11939 168.1
[M+CH3COO]- 303.13504 193.0
[M+Na-2H]- 265.09586 155.6
[M]+ 244.12064 147.7
[M]- 244.12174 147.7
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.