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

24
Patents

129.06122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.068496 126.5
[M+Na]+ 152.050438 133.4
[M-H]- 128.053944 128.6
[M+NH4]+ 147.095043 149.5
[M+K]+ 168.024378 132.7
[M+H-H2O]+ 112.058480 121.4
[M+HCOO]- 174.059421 145.4
[M+CH3COO]- 188.075071 177.7
[M+Na-2H]- 150.035886 128.3
[M]+ 129.06067142 128.1
[M]- 129.06176858 128.1
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