CID 11613

Butyl isothiocyanate

Structural Information

Molecular Formula
C5H9NS
SMILES
CCCCN=C=S
InChI
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-N
Compound name
1-isothiocyanatobutane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

2111
Patents

115.04557 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.05285 124.0
[M+Na]+ 138.03479 134.5
[M+NH4]+ 133.07939 133.2
[M+K]+ 154.00873 125.6
[M-H]- 114.03829 125.2
[M+Na-2H]- 136.02024 128.4
[M]+ 115.04502 126.1
[M]- 115.04612 126.1
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