CID 105992

67892-95-9

Structural Information

Molecular Formula
C13H16N2O2
SMILES
COC(=O)CCN(CCC#N)C1=CC=CC=C1
InChI
InChI=1S/C13H16N2O2/c1-17-13(16)8-11-15(10-5-9-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8,10-11H2,1H3
InChIKey
CWCYJRVQCBCDTJ-UHFFFAOYSA-N
Compound name
methyl 3-[N-(2-cyanoethyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

232.12119 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 154.8
[M+Na]+ 255.110408 162.0
[M-H]- 231.113914 158.4
[M+NH4]+ 250.155013 170.8
[M+K]+ 271.084348 160.1
[M+H-H2O]+ 215.118450 141.0
[M+HCOO]- 277.119391 175.4
[M+CH3COO]- 291.135041 207.0
[M+Na-2H]- 253.095856 158.6
[M]+ 232.12064142 152.5
[M]- 232.12173858 152.5
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