CID 91804333

4-(ethylsulfanyl)-3-methylbut-1-yne

Structural Information

Molecular Formula
C7H12S
SMILES
CCSCC(C)C#C
InChI
InChI=1S/C7H12S/c1-4-7(3)6-8-5-2/h1,7H,5-6H2,2-3H3
InChIKey
XHRZPFAQVGVXET-UHFFFAOYSA-N
Compound name
4-ethylsulfanyl-3-methylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

128.06598 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.07326 127.4
[M+Na]+ 151.05520 136.9
[M-H]- 127.05870 128.2
[M+NH4]+ 146.09980 148.2
[M+K]+ 167.02914 135.4
[M+H-H2O]+ 111.06324 117.3
[M+HCOO]- 173.06418 139.6
[M+CH3COO]- 187.07983 182.5
[M+Na-2H]- 149.04065 129.2
[M]+ 128.06543 124.9
[M]- 128.06653 124.9
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

patents stripe