CID 3021009

4-hydroxy-3-methyl-5-nitrobenzenesulphonic acid

Structural Information

Molecular Formula
C7H7NO6S
SMILES
CC1=CC(=CC(=C1O)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C7H7NO6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,12,13,14)
InChIKey
LCSGKIOMINQRED-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methyl-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.9994 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.006676 141.0
[M+Na]+ 255.988618 149.5
[M-H]- 231.992124 143.1
[M+NH4]+ 251.033223 157.2
[M+K]+ 271.962558 142.5
[M+H-H2O]+ 215.996660 140.4
[M+HCOO]- 277.997601 158.4
[M+CH3COO]- 292.013251 175.2
[M+Na-2H]- 253.974066 147.3
[M]+ 232.99885142 141.6
[M]- 232.99994858 141.6
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