CID 11040808

2,2-dimethylpropanecarbonyl isothiocyanate

Structural Information

Molecular Formula
C6H9NOS
SMILES
CC(C)(C)C(=O)N=C=S
InChI
InChI=1S/C6H9NOS/c1-6(2,3)5(8)7-4-9/h1-3H3
InChIKey
FJZRSVQOVMQGBD-UHFFFAOYSA-N
Compound name
2,2-dimethylpropanoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

57
Patents

143.04048 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04776 129.0
[M+Na]+ 166.02970 137.0
[M-H]- 142.03320 131.3
[M+NH4]+ 161.07430 151.7
[M+K]+ 182.00364 136.0
[M+H-H2O]+ 126.03774 124.4
[M+HCOO]- 188.03868 148.0
[M+CH3COO]- 202.05433 176.7
[M+Na-2H]- 164.01515 132.7
[M]+ 143.03993 131.3
[M]- 143.04103 131.3
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