CID 23627203

3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol

Structural Information

Molecular Formula
C13H16O3S2
SMILES
CC#CCOC1=CC=C(C=C1)S(=O)(=O)CCCS
InChI
InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
InChIKey
CARKQNSZFCLNKM-UHFFFAOYSA-N
Compound name
3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

284.05408 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06136 171.6
[M+Na]+ 307.04330 181.7
[M-H]- 283.04680 174.6
[M+NH4]+ 302.08790 186.7
[M+K]+ 323.01724 176.8
[M+H-H2O]+ 267.05134 159.8
[M+HCOO]- 329.05228 178.7
[M+CH3COO]- 343.06793 202.0
[M+Na-2H]- 305.02875 171.4
[M]+ 284.05353 172.0
[M]- 284.05463 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe