CID 577423

N,o-diacetyltyramine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

221.1052 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe