CID 138991124

2309466-18-8

Structural Information

Molecular Formula
C5H9NOS
SMILES
CS(=N)(=O)CCC#C
InChI
InChI=1S/C5H9NOS/c1-3-4-5-8(2,6)7/h1,6H,4-5H2,2H3
InChIKey
JVLHZEFIDRBHDJ-UHFFFAOYSA-N
Compound name
but-3-ynyl-imino-methyl-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

131.04048 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 131.5
[M+Na]+ 154.02970 141.5
[M-H]- 130.03320 132.3
[M+NH4]+ 149.07430 151.6
[M+K]+ 170.00364 139.8
[M+H-H2O]+ 114.03774 121.3
[M+HCOO]- 176.03868 144.9
[M+CH3COO]- 190.05433 180.8
[M+Na-2H]- 152.01515 135.2
[M]+ 131.03993 127.3
[M]- 131.04103 127.3
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.