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 154.4
[M+Na]+ 261.09983 161.7
[M-H]- 237.10333 159.5
[M+NH4]+ 256.14443 170.6
[M+K]+ 277.07377 159.5
[M+H-H2O]+ 221.10787 146.8
[M+HCOO]- 283.10881 172.2
[M+CH3COO]- 297.12446 165.5
[M+Na-2H]- 259.08528 157.1
[M]+ 238.11006 148.0
[M]- 238.11116 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.