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
3
Annotation Hits

0
References

1265
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 143.8
[M+Na]+ 243.98057 155.5
[M+NH4]+ 239.02517 151.3
[M+K]+ 259.95451 149.1
[M-H]- 219.98407 144.4
[M+Na-2H]- 241.96602 148.4
[M]+ 220.99080 146.3
[M]- 220.99190 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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