CID 80803

5-amino-4-hydroxytoluene-3-sulphonic acid

Structural Information

Molecular Formula
C7H9NO4S
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)O)O)N
InChI
InChI=1S/C7H9NO4S/c1-4-2-5(8)7(9)6(3-4)13(10,11)12/h2-3,9H,8H2,1H3,(H,10,11,12)
InChIKey
GXINVVNDQWECJP-UHFFFAOYSA-N
Compound name
3-amino-2-hydroxy-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

203.02522 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.032496 138.4
[M+Na]+ 226.014438 147.9
[M-H]- 202.017944 139.9
[M+NH4]+ 221.059043 156.4
[M+K]+ 241.988378 144.3
[M+H-H2O]+ 186.022480 133.5
[M+HCOO]- 248.023421 155.0
[M+CH3COO]- 262.039071 179.1
[M+Na-2H]- 223.999886 141.6
[M]+ 203.02467142 139.0
[M]- 203.02576858 139.0
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

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