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 149.0
[M+Na]+ 284.97878 155.7
[M-H]- 260.98228 152.0
[M+NH4]+ 280.02338 162.9
[M+K]+ 300.95272 145.0
[M+H-H2O]+ 244.98682 151.8
[M+HCOO]- 306.98776 167.8
[M+CH3COO]- 321.00341 177.9
[M+Na-2H]- 282.96423 157.5
[M]+ 261.98901 147.5
[M]- 261.99011 147.5
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.