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]+ 239.11789 155.5
[M+Na]+ 261.09983 166.8
[M+NH4]+ 256.14443 162.8
[M+K]+ 277.07377 162.6
[M-H]- 237.10333 157.9
[M+Na-2H]- 259.08528 161.3
[M]+ 238.11006 157.7
[M]- 238.11116 157.7
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.