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
2
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]+ 217.13355 149.8
[M+Na]+ 239.11549 159.0
[M-H]- 215.11899 154.2
[M+NH4]+ 234.16009 167.1
[M+K]+ 255.08943 156.3
[M+H-H2O]+ 199.12353 136.8
[M+HCOO]- 261.12447 171.2
[M+CH3COO]- 275.14012 207.1
[M+Na-2H]- 237.10094 153.7
[M]+ 216.12572 147.7
[M]- 216.12682 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