CID 3052878

3,3-dimethyl-2-oxobutyl 2-pyridinylcarbamodithioate

Structural Information

Molecular Formula
C12H16N2OS2
SMILES
CC(C)(C)C(=O)CSC(=S)NC1=CC=CC=N1
InChI
InChI=1S/C12H16N2OS2/c1-12(2,3)9(15)8-17-11(16)14-10-6-4-5-7-13-10/h4-7H,8H2,1-3H3,(H,13,14,16)
InChIKey
QYCLDHHDAALNBQ-UHFFFAOYSA-N
Compound name
(3,3-dimethyl-2-oxobutyl) N-pyridin-2-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0704 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.077676 160.1
[M+Na]+ 291.059618 166.0
[M-H]- 267.063124 161.6
[M+NH4]+ 286.104223 175.5
[M+K]+ 307.033558 161.0
[M+H-H2O]+ 251.067660 153.1
[M+HCOO]- 313.068601 169.3
[M+CH3COO]- 327.084251 196.4
[M+Na-2H]- 289.045066 160.5
[M]+ 268.06985142 161.6
[M]- 268.07094858 161.6
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.