CID 136393

1-isothiocyanato-2,2-dimethylpropane

Structural Information

Molecular Formula
C6H11NS
SMILES
CC(C)(C)CN=C=S
InChI
InChI=1S/C6H11NS/c1-6(2,3)4-7-5-8/h4H2,1-3H3
InChIKey
RNMOLQDSODXHBY-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2,2-dimethylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
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 126.4
[M+Na]+ 152.050438 134.4
[M-H]- 128.053944 128.7
[M+NH4]+ 147.095043 149.8
[M+K]+ 168.024378 133.2
[M+H-H2O]+ 112.058480 121.9
[M+HCOO]- 174.059421 146.0
[M+CH3COO]- 188.075071 175.7
[M+Na-2H]- 150.035886 131.2
[M]+ 129.06067142 128.8
[M]- 129.06176858 128.8
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