CID 66627

4-chloro-3,5-dinitrobenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

60
Patents

281.93494 Da
Monoisotopic Mass

1.7
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

literature stripe

Patent stripe

patents stripe