CID 80806

6387-27-5

Structural Information

Molecular Formula
C7H8ClNO3S
SMILES
CC1=C(C=C(C=C1Cl)S(=O)(=O)O)N
InChI
InChI=1S/C7H8ClNO3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)
InChIKey
RSCRGMCYBCTJGF-UHFFFAOYSA-N
Compound name
3-amino-5-chloro-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

157
Patents

220.99135 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99863 140.5
[M+Na]+ 243.98057 151.3
[M-H]- 219.98407 143.7
[M+NH4]+ 239.02517 159.6
[M+K]+ 259.95451 146.4
[M+H-H2O]+ 203.98861 136.8
[M+HCOO]- 265.98955 154.0
[M+CH3COO]- 280.00520 183.0
[M+Na-2H]- 241.96602 143.7
[M]+ 220.99080 143.5
[M]- 220.99190 143.5
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

patents stripe