CID 93935

58076-34-9

Structural Information

Molecular Formula

C₁₈H₂₉ClO₃S

SMILES

CCCCCCCCCCCCOC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C18H29ClO3S/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21/h12-15H,2-11,16H2,1H3

InChIKey

VHNTZBNCKFRVAD-UHFFFAOYSA-N

Compound name

4-dodecoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 360.1526 Da
Monoisotopic Mass: 7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	361.15988	185.5
[M+Na]+	383.14182	191.3
[M-H]-	359.14532	188.1
[M+NH4]+	378.18642	199.9
[M+K]+	399.11576	185.1
[M+H-H2O]+	343.14986	179.1
[M+HCOO]-	405.15080	196.8
[M+CH3COO]-	419.16645	211.6
[M+Na-2H]-	381.12727	185.6
[M]+	360.15205	195.4
[M]-	360.15315	195.4

Literature stripe

literature stripe

Patent stripe

patents stripe