CID 3024358

5-amino-6-hydroxytoluene-3-sulphonic acid

Structural Information

Molecular Formula
C7H9NO4S
SMILES
CC1=CC(=CC(=C1O)N)S(=O)(=O)O
InChI
InChI=1S/C7H9NO4S/c1-4-2-5(13(10,11)12)3-6(8)7(4)9/h2-3,9H,8H2,1H3,(H,10,11,12)
InChIKey
SZQZZSQCYWQUBY-UHFFFAOYSA-N
Compound name
3-amino-4-hydroxy-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

203.02522 Da
Monoisotopic Mass

0.0
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

No literature data available for this compound.

Patent stripe

patents stripe