CID 213304

Rhodanpinacolin

Structural Information

Molecular Formula
C7H11NOS
SMILES
CC(=O)CC(C)(C)SC#N
InChI
InChI=1S/C7H11NOS/c1-6(9)4-7(2,3)10-5-8/h4H2,1-3H3
InChIKey
KZOYOWHFCLDEAN-UHFFFAOYSA-N
Compound name
(2-methyl-4-oxopentan-2-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

157.05614 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06342 137.7
[M+Na]+ 180.04536 146.8
[M-H]- 156.04886 139.6
[M+NH4]+ 175.08996 157.5
[M+K]+ 196.01930 146.5
[M+H-H2O]+ 140.05340 126.9
[M+HCOO]- 202.05434 150.9
[M+CH3COO]- 216.06999 190.1
[M+Na-2H]- 178.03081 140.2
[M]+ 157.05559 136.0
[M]- 157.05669 136.0
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