CID 3510155

4-chloro-2,6-dinitrobenzenesulfonic acid

Structural Information

Molecular Formula
C6H3ClN2O7S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C6H3ClN2O7S/c7-3-1-4(8(10)11)6(17(14,15)16)5(2-3)9(12)13/h1-2H,(H,14,15,16)
InChIKey
ZASUMZAIIASPCF-UHFFFAOYSA-N
Compound name
4-chloro-2,6-dinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

281.93494 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.94222 151.0
[M+Na]+ 304.92416 158.0
[M-H]- 280.92766 153.9
[M+NH4]+ 299.96876 164.8
[M+K]+ 320.89810 146.5
[M+H-H2O]+ 264.93220 155.4
[M+HCOO]- 326.93314 165.7
[M+CH3COO]- 340.94879 178.7
[M+Na-2H]- 302.90961 159.4
[M]+ 281.93439 151.1
[M]- 281.93549 151.1
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