CID 4640571

2-acetamido-5-chlorobenzoic acid methyl ester

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
CC(=O)NC1=C(C=C(C=C1)Cl)C(=O)OC
InChI
InChI=1S/C10H10ClNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
InChIKey
TVAAIYFBEWHVCV-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

227.03493 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.042206 145.1
[M+Na]+ 250.024148 154.0
[M-H]- 226.027654 149.4
[M+NH4]+ 245.068753 164.2
[M+K]+ 265.998088 151.2
[M+H-H2O]+ 210.032190 140.2
[M+HCOO]- 272.033131 165.1
[M+CH3COO]- 286.048781 190.1
[M+Na-2H]- 248.009596 148.9
[M]+ 227.03438142 149.1
[M]- 227.03547858 149.1
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