CID 379030

Nsc662792

Structural Information

Molecular Formula
C16H18O2S
SMILES
COC(=O)C1=CC=CC=C1C#CCCCSCC=C
InChI
InChI=1S/C16H18O2S/c1-3-12-19-13-8-4-5-9-14-10-6-7-11-15(14)16(17)18-2/h3,6-7,10-11H,1,4,8,12-13H2,2H3
InChIKey
MGMQWJPJRKCTTJ-UHFFFAOYSA-N
Compound name
methyl 2-(5-prop-2-enylsulfanylpent-1-ynyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.10275 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11003 167.7
[M+Na]+ 297.09197 176.8
[M-H]- 273.09547 170.0
[M+NH4]+ 292.13657 183.0
[M+K]+ 313.06591 171.2
[M+H-H2O]+ 257.10001 155.4
[M+HCOO]- 319.10095 179.5
[M+CH3COO]- 333.11660 203.2
[M+Na-2H]- 295.07742 166.7
[M]+ 274.10220 166.9
[M]- 274.10330 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

No patent data available for this compound.