CID 205062

1-prop-2-ynylsulfanylbutane

Structural Information

Molecular Formula
C7H12S
SMILES
CCCCSCC#C
InChI
InChI=1S/C7H12S/c1-3-5-7-8-6-4-2/h2H,3,5-7H2,1H3
InChIKey
BPAWIQMMOKUBRA-UHFFFAOYSA-N
Compound name
1-prop-2-ynylsulfanylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

128.06598 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.07326 126.1
[M+Na]+ 151.05520 135.9
[M-H]- 127.05870 126.9
[M+NH4]+ 146.09980 147.0
[M+K]+ 167.02914 134.0
[M+H-H2O]+ 111.06324 116.0
[M+HCOO]- 173.06418 139.3
[M+CH3COO]- 187.07983 181.8
[M+Na-2H]- 149.04065 129.1
[M]+ 128.06543 124.2
[M]- 128.06653 124.2
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