CID 87724736

1-isocyanato-4-(methylsulfanyl)butane

Structural Information

Molecular Formula
C6H11NOS
SMILES
CSCCCCN=C=O
InChI
InChI=1S/C6H11NOS/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
InChIKey
FEFBZOLSXMBHIO-UHFFFAOYSA-N
Compound name
1-isocyanato-4-methylsulfanylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

145.05614 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.063416 128.9
[M+Na]+ 168.045358 136.4
[M-H]- 144.048864 130.8
[M+NH4]+ 163.089963 151.4
[M+K]+ 184.019298 135.1
[M+H-H2O]+ 128.053400 123.5
[M+HCOO]- 190.054341 150.3
[M+CH3COO]- 204.069991 178.1
[M+Na-2H]- 166.030806 133.2
[M]+ 145.05559142 133.3
[M]- 145.05668858 133.3
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

patents stripe