CID 105972

3-chloro-4-ethyl-5-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C8H8ClNO5S
SMILES
CCC1=C(C=C(C=C1Cl)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO5S/c1-2-6-7(9)3-5(16(13,14)15)4-8(6)10(11)12/h3-4H,2H2,1H3,(H,13,14,15)
InChIKey
IFEQFEKBQAAGLQ-UHFFFAOYSA-N
Compound name
3-chloro-4-ethyl-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.98117 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.98845 148.8
[M+Na]+ 287.97039 157.9
[M-H]- 263.97389 152.1
[M+NH4]+ 283.01499 165.4
[M+K]+ 303.94433 149.6
[M+H-H2O]+ 247.97843 149.4
[M+HCOO]- 309.97937 162.8
[M+CH3COO]- 323.99502 182.5
[M+Na-2H]- 285.95584 154.3
[M]+ 264.98062 152.2
[M]- 264.98172 152.2
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.