CID 66626

88-90-4

Structural Information

Molecular Formula
C7H6N2O7S
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O7S/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13/h2-3H,1H3,(H,14,15,16)
InChIKey
SWBCSBNHMVLMKP-UHFFFAOYSA-N
Compound name
4-methyl-3,5-dinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

86
Patents

261.98956 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.996836 149.0
[M+Na]+ 284.978778 155.7
[M-H]- 260.982284 152.0
[M+NH4]+ 280.023383 162.9
[M+K]+ 300.952718 145.0
[M+H-H2O]+ 244.986820 151.8
[M+HCOO]- 306.987761 167.8
[M+CH3COO]- 321.003411 177.9
[M+Na-2H]- 282.964226 157.5
[M]+ 261.98901142 147.5
[M]- 261.99010858 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

literature stripe

Patent stripe

patents stripe