CID 109710

3-chloro-4-methyl-5-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C7H6ClNO5S
SMILES
CC1=C(C=C(C=C1Cl)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO5S/c1-4-6(8)2-5(15(12,13)14)3-7(4)9(10)11/h2-3H,1H3,(H,12,13,14)
InChIKey
PFQCWESEIXPRLI-UHFFFAOYSA-N
Compound name
3-chloro-4-methyl-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

250.96552 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.97280 145.5
[M+Na]+ 273.95474 158.2
[M+NH4]+ 268.99934 152.4
[M+K]+ 289.92868 154.8
[M-H]- 249.95824 146.4
[M+Na-2H]- 271.94019 149.9
[M]+ 250.96497 148.1
[M]- 250.96607 148.1
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