CID 16228514

Propyl 4-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
CCCOC(=O)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C10H11ClO4S/c1-2-7-15-10(12)8-3-5-9(6-4-8)16(11,13)14/h3-6H,2,7H2,1H3
InChIKey
XBTYFDSZELIUFF-UHFFFAOYSA-N
Compound name
propyl 4-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.00665 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.013926 151.3
[M+Na]+ 284.995868 160.6
[M-H]- 260.999374 155.7
[M+NH4]+ 280.040473 169.6
[M+K]+ 300.969808 156.8
[M+H-H2O]+ 245.003910 146.7
[M+HCOO]- 307.004851 164.7
[M+CH3COO]- 321.020501 189.2
[M+Na-2H]- 282.981316 154.6
[M]+ 262.00610142 158.6
[M]- 262.00719858 158.6
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.