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]+ 146.06342 128.9
[M+Na]+ 168.04536 136.4
[M-H]- 144.04886 130.8
[M+NH4]+ 163.08996 151.4
[M+K]+ 184.01930 135.1
[M+H-H2O]+ 128.05340 123.5
[M+HCOO]- 190.05434 150.3
[M+CH3COO]- 204.06999 178.1
[M+Na-2H]- 166.03081 133.2
[M]+ 145.05559 133.3
[M]- 145.05669 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