CID 457208

1-[(4-propoxyphenyl)thio]propargyl

Structural Information

Molecular Formula
C12H13IOS
SMILES
CCCOC1=CC=C(C=C1)SCC#CI
InChI
InChI=1S/C12H13IOS/c1-2-9-14-11-4-6-12(7-5-11)15-10-3-8-13/h4-7H,2,9-10H2,1H3
InChIKey
AHCHHQFWARHHTI-UHFFFAOYSA-N
Compound name
1-(3-iodoprop-2-ynylsulfanyl)-4-propoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.97318 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.98046 161.2
[M+Na]+ 354.96240 164.8
[M-H]- 330.96590 157.6
[M+NH4]+ 350.00700 174.0
[M+K]+ 370.93634 165.3
[M+H-H2O]+ 314.97044 146.5
[M+HCOO]- 376.97138 170.1
[M+CH3COO]- 390.98703 202.5
[M+Na-2H]- 352.94785 151.9
[M]+ 331.97263 157.6
[M]- 331.97373 157.6
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.