CID 78151

Sec-butyl isothiocyanate

Structural Information

Molecular Formula
C5H9NS
SMILES
CCC(C)N=C=S
InChI
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
InChIKey
TUFJIDJGIQOYFY-UHFFFAOYSA-N
Compound name
2-isothiocyanatobutane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

412
Patents

115.04557 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.05285 124.5
[M+Na]+ 138.03479 134.6
[M+NH4]+ 133.07939 133.6
[M+K]+ 154.00873 126.6
[M-H]- 114.03829 125.6
[M+Na-2H]- 136.02024 128.6
[M]+ 115.04502 126.6
[M]- 115.04612 126.6
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