CID 68960

Isobutyl isothiocyanate

Structural Information

Molecular Formula
C5H9NS
SMILES
CC(C)CN=C=S
InChI
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
InChIKey
NSDDRJXKROCWRZ-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methylpropane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

625
Patents

115.04557 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.052846 121.6
[M+Na]+ 138.034788 129.2
[M-H]- 114.038294 123.8
[M+NH4]+ 133.079393 145.3
[M+K]+ 154.008728 128.4
[M+H-H2O]+ 98.042830 116.7
[M+HCOO]- 160.043771 141.9
[M+CH3COO]- 174.059421 173.9
[M+Na-2H]- 136.020236 125.1
[M]+ 115.04502142 123.5
[M]- 115.04611858 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