CID 64182268

3-(benzyloxy)propane-1-sulfonyl chloride

Structural Information

Molecular Formula
C10H13ClO3S
SMILES
C1=CC=C(C=C1)COCCCS(=O)(=O)Cl
InChI
InChI=1S/C10H13ClO3S/c11-15(12,13)8-4-7-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
ICZKDAAHKLNTCA-UHFFFAOYSA-N
Compound name
3-phenylmethoxypropane-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

248.02739 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.034666 150.4
[M+Na]+ 271.016608 159.0
[M-H]- 247.020114 154.3
[M+NH4]+ 266.061213 169.1
[M+K]+ 286.990548 154.7
[M+H-H2O]+ 231.024650 145.5
[M+HCOO]- 293.025591 164.4
[M+CH3COO]- 307.041241 186.7
[M+Na-2H]- 269.002056 155.1
[M]+ 248.02684142 157.1
[M]- 248.02793858 157.1
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

patents stripe