CID 12582786

4-hexylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C12H17ClO2S
SMILES
CCCCCCC1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C12H17ClO2S/c1-2-3-4-5-6-11-7-9-12(10-8-11)16(13,14)15/h7-10H,2-6H2,1H3
InChIKey
URXQPARASYTRFT-UHFFFAOYSA-N
Compound name
4-hexylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

260.06378 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07106 155.5
[M+Na]+ 283.05300 164.2
[M-H]- 259.05650 159.3
[M+NH4]+ 278.09760 174.1
[M+K]+ 299.02694 158.9
[M+H-H2O]+ 243.06104 150.6
[M+HCOO]- 305.06198 168.6
[M+CH3COO]- 319.07763 191.8
[M+Na-2H]- 281.03845 158.4
[M]+ 260.06323 161.9
[M]- 260.06433 161.9
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