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]+ 263.01393 151.3
[M+Na]+ 284.99587 160.6
[M-H]- 260.99937 155.7
[M+NH4]+ 280.04047 169.6
[M+K]+ 300.96981 156.8
[M+H-H2O]+ 245.00391 146.7
[M+HCOO]- 307.00485 164.7
[M+CH3COO]- 321.02050 189.2
[M+Na-2H]- 282.98132 154.6
[M]+ 262.00610 158.6
[M]- 262.00720 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.