CID 146155385

2416236-03-6

Structural Information

Molecular Formula
C7H13NOS
SMILES
CS(=N)(=O)CCCCC#C
InChI
InChI=1S/C7H13NOS/c1-3-4-5-6-7-10(2,8)9/h1,8H,4-7H2,2H3
InChIKey
PEKQBIIIRWYDBU-UHFFFAOYSA-N
Compound name
hex-5-ynyl-imino-methyl-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.0718 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07908 139.2
[M+Na]+ 182.06102 148.4
[M-H]- 158.06452 139.6
[M+NH4]+ 177.10562 158.2
[M+K]+ 198.03496 146.2
[M+H-H2O]+ 142.06906 128.6
[M+HCOO]- 204.07000 152.0
[M+CH3COO]- 218.08565 186.2
[M+Na-2H]- 180.04647 142.0
[M]+ 159.07125 135.6
[M]- 159.07235 135.6
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.