CID 67078

3-(ethyl(4-formyl-3-methylphenyl)amino)propanenitrile

Structural Information

Molecular Formula
C13H16N2O
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)C=O)C
InChI
InChI=1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3
InChIKey
VTXVKMVZEXXUIC-UHFFFAOYSA-N
Compound name
3-(N-ethyl-4-formyl-3-methylanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

216.12627 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 149.8
[M+Na]+ 239.115488 159.0
[M-H]- 215.118994 154.2
[M+NH4]+ 234.160093 167.1
[M+K]+ 255.089428 156.3
[M+H-H2O]+ 199.123530 136.8
[M+HCOO]- 261.124471 171.2
[M+CH3COO]- 275.140121 207.1
[M+Na-2H]- 237.100936 153.7
[M]+ 216.12572142 147.7
[M]- 216.12681858 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

patents stripe