CID 3052835

1-cyanocyclohexanedithiocarbamic acid

Structural Information

Molecular Formula
C8H12N2S2
SMILES
C1CCC(CC1)(C#N)NC(=S)S
InChI
InChI=1S/C8H12N2S2/c9-6-8(10-7(11)12)4-2-1-3-5-8/h1-5H2,(H2,10,11,12)
InChIKey
WDSJDVXNGGMPKQ-UHFFFAOYSA-N
Compound name
(1-cyanocyclohexyl)carbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.04419 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05147 148.0
[M+Na]+ 223.03341 155.9
[M-H]- 199.03691 151.5
[M+NH4]+ 218.07801 167.4
[M+K]+ 239.00735 152.1
[M+H-H2O]+ 183.04145 137.1
[M+HCOO]- 245.04239 155.0
[M+CH3COO]- 259.05804 195.0
[M+Na-2H]- 221.01886 149.4
[M]+ 200.04364 140.5
[M]- 200.04474 140.5
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

No patent data available for this compound.