CID 21490446

1-isocyanato-3-(methylsulfanyl)propane

Structural Information

Molecular Formula
C5H9NOS
SMILES
CSCCCN=C=O
InChI
InChI=1S/C5H9NOS/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey
BBETWBIEXQQFGW-UHFFFAOYSA-N
Compound name
1-isocyanato-3-methylsulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

131.04048 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe