CID 3084969

Propanenitrile, 3-[[2-(acetyloxy)ethyl](3-methylphenyl)amino]-

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CC1=CC(=CC=C1)N(CCC#N)CCOC(=O)C
InChI
InChI=1S/C14H18N2O2/c1-12-5-3-6-14(11-12)16(8-4-7-15)9-10-18-13(2)17/h3,5-6,11H,4,8-10H2,1-2H3
InChIKey
OYYRZXBLVRUYIN-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

246.13683 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.144106 158.3
[M+Na]+ 269.126048 165.9
[M-H]- 245.129554 162.2
[M+NH4]+ 264.170653 174.1
[M+K]+ 285.099988 164.0
[M+H-H2O]+ 229.134090 144.6
[M+HCOO]- 291.135031 178.6
[M+CH3COO]- 305.150681 210.7
[M+Na-2H]- 267.111496 161.1
[M]+ 246.13628142 156.7
[M]- 246.13737858 156.7
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