CID 64198413

5-(benzyloxy)pentane-1-sulfonyl chloride

Structural Information

Molecular Formula
C12H17ClO3S
SMILES
C1=CC=C(C=C1)COCCCCCS(=O)(=O)Cl
InChI
InChI=1S/C12H17ClO3S/c13-17(14,15)10-6-2-5-9-16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKey
MIQMFMXPQMXMRF-UHFFFAOYSA-N
Compound name
5-phenylmethoxypentane-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

276.0587 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06598 159.4
[M+Na]+ 299.04792 167.1
[M-H]- 275.05142 162.9
[M+NH4]+ 294.09252 177.0
[M+K]+ 315.02186 162.3
[M+H-H2O]+ 259.05596 154.1
[M+HCOO]- 321.05690 172.8
[M+CH3COO]- 335.07255 192.7
[M+Na-2H]- 297.03337 163.1
[M]+ 276.05815 166.9
[M]- 276.05925 166.9
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