CID 2783740

182227-96-9

Structural Information

Molecular Formula
C12H16ClNO3
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(CO)CCl
InChI
InChI=1S/C12H16ClNO3/c1-2-17-12(16)9-3-5-10(6-4-9)14-11(7-13)8-15/h3-6,11,14-15H,2,7-8H2,1H3
InChIKey
GKJLCTORZIGKPV-UHFFFAOYSA-N
Compound name
ethyl 4-[(1-chloro-3-hydroxypropan-2-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.08188 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.089156 156.5
[M+Na]+ 280.071098 162.7
[M-H]- 256.074604 158.4
[M+NH4]+ 275.115703 173.3
[M+K]+ 296.045038 159.1
[M+H-H2O]+ 240.079140 151.0
[M+HCOO]- 302.080081 174.0
[M+CH3COO]- 316.095731 193.9
[M+Na-2H]- 278.056546 159.3
[M]+ 257.08133142 159.6
[M]- 257.08242858 159.6
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

No patent data available for this compound.