CID 16226908

1025058-89-2

Structural Information

Molecular Formula
C12H14ClNO5S
SMILES
CS(=O)(=O)CCC(C(=O)O)NC(=O)C1=CC=CC=C1Cl
InChI
InChI=1S/C12H14ClNO5S/c1-20(18,19)7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKey
NGFNQJSTFVSYTG-UHFFFAOYSA-N
Compound name
2-[(2-chlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0281 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.03538 165.4
[M+Na]+ 342.01732 171.6
[M-H]- 318.02082 167.8
[M+NH4]+ 337.06192 179.7
[M+K]+ 357.99126 167.5
[M+H-H2O]+ 302.02536 160.4
[M+HCOO]- 364.02630 175.9
[M+CH3COO]- 378.04195 200.8
[M+Na-2H]- 340.00277 166.1
[M]+ 319.02755 170.2
[M]- 319.02865 170.2
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.