CID 12574631

3-phenylpropane-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H11ClO2S
SMILES
C1=CC=C(C=C1)CCCS(=O)(=O)Cl
InChI
InChI=1S/C9H11ClO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
DUWPDKKXSBXWLY-UHFFFAOYSA-N
Compound name
3-phenylpropane-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

218.01683 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.02411 142.7
[M+Na]+ 241.00605 151.8
[M-H]- 217.00955 146.7
[M+NH4]+ 236.05065 162.7
[M+K]+ 256.97999 147.3
[M+H-H2O]+ 201.01409 138.2
[M+HCOO]- 263.01503 156.8
[M+CH3COO]- 277.03068 181.7
[M+Na-2H]- 238.99150 147.7
[M]+ 218.01628 147.6
[M]- 218.01738 147.6
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

patents stripe