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

20
Patents

246.13683 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 158.3
[M+Na]+ 269.12605 165.9
[M-H]- 245.12955 162.2
[M+NH4]+ 264.17065 174.1
[M+K]+ 285.09999 164.0
[M+H-H2O]+ 229.13409 144.6
[M+HCOO]- 291.13503 178.6
[M+CH3COO]- 305.15068 210.7
[M+Na-2H]- 267.11150 161.1
[M]+ 246.13628 156.7
[M]- 246.13738 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