CID 3042979

1,3-dihydro-5-ferrocenyl-1-methyl-2h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C15H14N2O
SMILES
CN1C(=O)CNC(=C2C=CC=C2)C3=CC=CC=C31
InChI
InChI=1S/C15H14N2O/c1-17-13-9-5-4-8-12(13)15(16-10-14(17)18)11-6-2-3-7-11/h2-9,16H,10H2,1H3
InChIKey
HCQGGOJNQQXAQO-UHFFFAOYSA-N
Compound name
5-cyclopenta-2,4-dien-1-ylidene-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.11061 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.117886 154.4
[M+Na]+ 261.099828 161.7
[M-H]- 237.103334 159.5
[M+NH4]+ 256.144433 170.6
[M+K]+ 277.073768 159.5
[M+H-H2O]+ 221.107870 146.8
[M+HCOO]- 283.108811 172.2
[M+CH3COO]- 297.124461 165.5
[M+Na-2H]- 259.085276 157.1
[M]+ 238.11006142 148.0
[M]- 238.11115858 148.0
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.