CID 9838148

2-(4-acetoxyphenyl)-2-chloro-n-methylethylammonium chloride

Structural Information

Molecular Formula
C11H14ClNO2
SMILES
CC(=O)OC1=CC=C(C=C1)C(CNC)Cl
InChI
InChI=1S/C11H14ClNO2/c1-8(14)15-10-5-3-9(4-6-10)11(12)7-13-2/h3-6,11,13H,7H2,1-2H3
InChIKey
VZCQEZNQVVYTJC-UHFFFAOYSA-N
Compound name
[4-[1-chloro-2-(methylamino)ethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

44
References

60
Patents

227.0713 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.078576 148.9
[M+Na]+ 250.060518 156.1
[M-H]- 226.064024 152.5
[M+NH4]+ 245.105123 167.7
[M+K]+ 266.034458 153.0
[M+H-H2O]+ 210.068560 143.6
[M+HCOO]- 272.069501 168.0
[M+CH3COO]- 286.085151 191.3
[M+Na-2H]- 248.045966 152.7
[M]+ 227.07075142 152.1
[M]- 227.07184858 152.1
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