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

23
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 126.5
[M+Na]+ 152.05044 133.4
[M-H]- 128.05394 128.6
[M+NH4]+ 147.09504 149.5
[M+K]+ 168.02438 132.7
[M+H-H2O]+ 112.05848 121.4
[M+HCOO]- 174.05942 145.4
[M+CH3COO]- 188.07507 177.7
[M+Na-2H]- 150.03589 128.3
[M]+ 129.06067 128.1
[M]- 129.06177 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