CID 538342

3-methyl-2-butyl isothiocyanate

Structural Information

Molecular Formula
C6H11NS
SMILES
CC(C)C(C)N=C=S
InChI
InChI=1S/C6H11NS/c1-5(2)6(3)7-4-8/h5-6H,1-3H3
InChIKey
YAVRRVJBEIYPRH-UHFFFAOYSA-N
Compound name
2-isothiocyanato-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

129.06122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06850 129.3
[M+Na]+ 152.05044 138.8
[M+NH4]+ 147.09504 138.0
[M+K]+ 168.02438 131.4
[M-H]- 128.05394 130.0
[M+Na-2H]- 150.03589 132.7
[M]+ 129.06067 131.1
[M]- 129.06177 131.1
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