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]+ 236.01427 144.9
[M+Na]+ 257.99621 154.5
[M-H]- 233.99971 148.1
[M+NH4]+ 253.04081 163.5
[M+K]+ 273.97015 149.6
[M+H-H2O]+ 218.00425 140.7
[M+HCOO]- 280.00519 158.8
[M+CH3COO]- 294.02084 185.4
[M+Na-2H]- 255.98166 149.3
[M]+ 235.00644 148.9
[M]- 235.00754 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.