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]+ 228.04221 145.5
[M+Na]+ 250.02415 153.8
[M-H]- 226.02765 148.3
[M+NH4]+ 245.06875 163.7
[M+K]+ 265.99809 150.1
[M+H-H2O]+ 210.03219 140.8
[M+HCOO]- 272.03313 163.9
[M+CH3COO]- 286.04878 188.3
[M+Na-2H]- 248.00960 148.7
[M]+ 227.03438 147.6
[M]- 227.03548 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