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

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 126.4
[M+Na]+ 152.05044 134.4
[M-H]- 128.05394 128.7
[M+NH4]+ 147.09504 149.8
[M+K]+ 168.02438 133.2
[M+H-H2O]+ 112.05848 121.9
[M+HCOO]- 174.05942 146.0
[M+CH3COO]- 188.07507 175.7
[M+Na-2H]- 150.03589 131.2
[M]+ 129.06067 128.8
[M]- 129.06177 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