CID 105329

Acetic acid, ((2-(aminocarbonyl)-5-chloro-3-methylphenyl)thio)-

Structural Information

Molecular Formula
C10H10ClNO3S
SMILES
CC1=CC(=CC(=C1C(=O)N)SCC(=O)O)Cl
InChI
InChI=1S/C10H10ClNO3S/c1-5-2-6(11)3-7(9(5)10(12)15)16-4-8(13)14/h2-3H,4H2,1H3,(H2,12,15)(H,13,14)
InChIKey
GDQGYYWSXWKWAQ-UHFFFAOYSA-N
Compound name
2-(2-carbamoyl-5-chloro-3-methylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.007 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.014276 151.7
[M+Na]+ 281.996218 160.3
[M-H]- 257.999724 154.2
[M+NH4]+ 277.040823 168.9
[M+K]+ 297.970158 155.3
[M+H-H2O]+ 242.004260 147.2
[M+HCOO]- 304.005201 163.8
[M+CH3COO]- 318.020851 193.3
[M+Na-2H]- 279.981666 150.6
[M]+ 259.00645142 155.2
[M]- 259.00754858 155.2
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.