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]+ 258.08916 156.5
[M+Na]+ 280.07110 162.7
[M-H]- 256.07460 158.4
[M+NH4]+ 275.11570 173.3
[M+K]+ 296.04504 159.1
[M+H-H2O]+ 240.07914 151.0
[M+HCOO]- 302.08008 174.0
[M+CH3COO]- 316.09573 193.9
[M+Na-2H]- 278.05655 159.3
[M]+ 257.08133 159.6
[M]- 257.08243 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.