CID 140274

3-methoxypropyl isothiocyanate

Structural Information

Molecular Formula
C5H9NOS
SMILES
COCCCN=C=S
InChI
InChI=1S/C5H9NOS/c1-7-4-2-3-6-5-8/h2-4H2,1H3
InChIKey
UKVFWFDXYBLOLU-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

131.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 124.5
[M+Na]+ 154.02970 132.3
[M-H]- 130.03320 126.5
[M+NH4]+ 149.07430 147.5
[M+K]+ 170.00364 131.4
[M+H-H2O]+ 114.03774 119.3
[M+HCOO]- 176.03868 146.1
[M+CH3COO]- 190.05433 175.0
[M+Na-2H]- 152.01515 129.2
[M]+ 131.03993 128.4
[M]- 131.04103 128.4
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