CID 3058770

2-(4-methoxybut-2-ynylamino)ethanethiol

Structural Information

Molecular Formula
C7H13NOS
SMILES
COCC#CCNCCS
InChI
InChI=1S/C7H13NOS/c1-9-6-3-2-4-8-5-7-10/h8,10H,4-7H2,1H3
InChIKey
BDDWRDWQLILBNF-UHFFFAOYSA-N
Compound name
2-(4-methoxybut-2-ynylamino)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.0718 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07908 134.1
[M+Na]+ 182.06102 142.9
[M-H]- 158.06452 134.5
[M+NH4]+ 177.10562 153.5
[M+K]+ 198.03496 141.4
[M+H-H2O]+ 142.06906 123.2
[M+HCOO]- 204.07000 148.2
[M+CH3COO]- 218.08565 186.4
[M+Na-2H]- 180.04647 137.1
[M]+ 159.07125 132.3
[M]- 159.07235 132.3
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.