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
5
Annotation Hits

18
References

2441
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 121.0
[M+Na]+ 138.03479 128.9
[M-H]- 114.03829 123.1
[M+NH4]+ 133.07939 144.7
[M+K]+ 154.00873 127.6
[M+H-H2O]+ 98.042830 116.0
[M+HCOO]- 160.04377 142.4
[M+CH3COO]- 174.05942 173.1
[M+Na-2H]- 136.02024 125.7
[M]+ 115.04502 123.5
[M]- 115.04612 123.5
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