CID 109807

68227-26-9

Structural Information

Molecular Formula
C8H10ClNO3S
SMILES
CC1=C(C=CC=C1Cl)NCS(=O)(=O)O
InChI
InChI=1S/C8H10ClNO3S/c1-6-7(9)3-2-4-8(6)10-5-14(11,12)13/h2-4,10H,5H2,1H3,(H,11,12,13)
InChIKey
RVPFFCIRHTUTBY-UHFFFAOYSA-N
Compound name
(3-chloro-2-methylanilino)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.00699 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.014266 144.9
[M+Na]+ 257.996208 154.5
[M-H]- 233.999714 148.1
[M+NH4]+ 253.040813 163.5
[M+K]+ 273.970148 149.6
[M+H-H2O]+ 218.004250 140.7
[M+HCOO]- 280.005191 158.8
[M+CH3COO]- 294.020841 185.4
[M+Na-2H]- 255.981656 149.3
[M]+ 235.00644142 148.9
[M]- 235.00753858 148.9
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.