CID 10775690

2-(2-chloroacetamido)-3-methylbenzoic acid

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
CC1=C(C(=CC=C1)C(=O)O)NC(=O)CCl
InChI
InChI=1S/C10H10ClNO3/c1-6-3-2-4-7(10(14)15)9(6)12-8(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKey
BOTBQDIFXCKZQA-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

227.03493 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.042206 145.5
[M+Na]+ 250.024148 153.8
[M-H]- 226.027654 148.3
[M+NH4]+ 245.068753 163.7
[M+K]+ 265.998088 150.1
[M+H-H2O]+ 210.032190 140.8
[M+HCOO]- 272.033131 163.9
[M+CH3COO]- 286.048781 188.3
[M+Na-2H]- 248.009596 148.7
[M]+ 227.03438142 147.6
[M]- 227.03547858 147.6
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

patents stripe