CID 457209

1-butoxy-4-(3-iodoprop-2-ynylsulfanyl)benzene

Structural Information

Molecular Formula
C13H15IOS
SMILES
CCCCOC1=CC=C(C=C1)SCC#CI
InChI
InChI=1S/C13H15IOS/c1-2-3-10-15-12-5-7-13(8-6-12)16-11-4-9-14/h5-8H,2-3,10-11H2,1H3
InChIKey
CNAQPNKHBTYTQU-UHFFFAOYSA-N
Compound name
1-butoxy-4-(3-iodoprop-2-ynylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.98883 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.99611 165.2
[M+Na]+ 368.97805 168.5
[M-H]- 344.98155 161.4
[M+NH4]+ 364.02265 177.5
[M+K]+ 384.95199 168.8
[M+H-H2O]+ 328.98609 150.3
[M+HCOO]- 390.98703 173.9
[M+CH3COO]- 405.00268 205.0
[M+Na-2H]- 366.96350 155.5
[M]+ 345.98828 162.0
[M]- 345.98938 162.0
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.