CID 119972

Acetamide, n-[3-[[2-(acetyloxy)ethyl](2-cyanoethyl)amino]phenyl]-

Structural Information

Molecular Formula
C15H19N3O3
SMILES
CC(=O)NC1=CC(=CC=C1)N(CCC#N)CCOC(=O)C
InChI
InChI=1S/C15H19N3O3/c1-12(19)17-14-5-3-6-15(11-14)18(8-4-7-16)9-10-21-13(2)20/h3,5-6,11H,4,8-10H2,1-2H3,(H,17,19)
InChIKey
LLFYBLBUVUYAQU-UHFFFAOYSA-N
Compound name
2-[3-acetamido-N-(2-cyanoethyl)anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

289.14264 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.149916 170.6
[M+Na]+ 312.131858 176.6
[M-H]- 288.135364 174.0
[M+NH4]+ 307.176463 184.1
[M+K]+ 328.105798 175.3
[M+H-H2O]+ 272.139900 156.1
[M+HCOO]- 334.140841 190.7
[M+CH3COO]- 348.156491 219.2
[M+Na-2H]- 310.117306 171.7
[M]+ 289.14209142 168.4
[M]- 289.14318858 168.4
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