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]+ 260.01428 151.7
[M+Na]+ 281.99622 160.3
[M-H]- 257.99972 154.2
[M+NH4]+ 277.04082 168.9
[M+K]+ 297.97016 155.3
[M+H-H2O]+ 242.00426 147.2
[M+HCOO]- 304.00520 163.8
[M+CH3COO]- 318.02085 193.3
[M+Na-2H]- 279.98167 150.6
[M]+ 259.00645 155.2
[M]- 259.00755 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.