CID 66792

Sodium 6-chloro-5-nitrotoluene-3-sulfonate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
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 144.1
[M+Na]+ 273.95474 153.6
[M-H]- 249.95824 147.6
[M+NH4]+ 268.99934 161.3
[M+K]+ 289.92868 145.6
[M+H-H2O]+ 233.96278 144.9
[M+HCOO]- 295.96372 158.4
[M+CH3COO]- 309.97937 179.5
[M+Na-2H]- 271.94019 150.0
[M]+ 250.96497 147.1
[M]- 250.96607 147.1
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