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]+ 269.07768 160.1
[M+Na]+ 291.05962 166.0
[M-H]- 267.06312 161.6
[M+NH4]+ 286.10422 175.5
[M+K]+ 307.03356 161.0
[M+H-H2O]+ 251.06766 153.1
[M+HCOO]- 313.06860 169.3
[M+CH3COO]- 327.08425 196.4
[M+Na-2H]- 289.04507 160.5
[M]+ 268.06985 161.6
[M]- 268.07095 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.