CID 81452

6973-13-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
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

literature stripe

Patent stripe

patents stripe