CID 3020136

84803-59-8

Structural Information

Molecular Formula
C12H9ClN2O5S
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H9ClN2O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,(H,18,19,20)
InChIKey
NPIGPRQZIZVVCV-UHFFFAOYSA-N
Compound name
4-(4-chloroanilino)-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.99207 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.999346 165.4
[M+Na]+ 350.981288 172.7
[M-H]- 326.984794 171.3
[M+NH4]+ 346.025893 178.4
[M+K]+ 366.955228 163.2
[M+H-H2O]+ 310.989330 163.8
[M+HCOO]- 372.990271 180.4
[M+CH3COO]- 387.005921 195.4
[M+Na-2H]- 348.966736 172.3
[M]+ 327.99152142 167.1
[M]- 327.99261858 167.1
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

No patent data available for this compound.