CID 16217974

Methyl 4-(2-acetylaminoethyl)benzoate

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(=O)NCCC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C12H15NO3/c1-9(14)13-8-7-10-3-5-11(6-4-10)12(15)16-2/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKey
NNHJGOJEUOUOFH-UHFFFAOYSA-N
Compound name
methyl 4-(2-acetamidoethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

221.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.112476 149.4
[M+Na]+ 244.094418 155.7
[M-H]- 220.097924 153.0
[M+NH4]+ 239.139023 167.5
[M+K]+ 260.068358 154.4
[M+H-H2O]+ 204.102460 142.9
[M+HCOO]- 266.103401 173.1
[M+CH3COO]- 280.119051 191.1
[M+Na-2H]- 242.079866 153.1
[M]+ 221.10465142 151.5
[M]- 221.10574858 151.5
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