CID 176400

Red water liquor

Structural Information

Molecular Formula
C7H6N2O7S
SMILES
CC1=CC(=CC(=C1S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O7S/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17(14,15)16/h2-3H,1H3,(H,14,15,16)
InChIKey
UHWWQIGCUSDWDI-UHFFFAOYSA-N
Compound name
2-methyl-4,6-dinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.98956 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.99684 153.1
[M+Na]+ 284.97878 160.3
[M+NH4]+ 280.02338 162.8
[M+K]+ 300.95272 170.7
[M-H]- 260.98228 150.1
[M+Na-2H]- 282.96423 153.5
[M]+ 261.98901 155.8
[M]- 261.99011 155.8
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

No patent data available for this compound.