CID 6935

2-amino-4-chloro-5-methylbenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1317
Patents

220.99135 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe