CID 3052877

Carbamodithioic acid, 2-pyridinyl-, 4-methyl-2-oxopentyl ester

Structural Information

Molecular Formula
C12H16N2OS2
SMILES
CC(C)CC(=O)CSC(=S)NC1=CC=CC=N1
InChI
InChI=1S/C12H16N2OS2/c1-9(2)7-10(15)8-17-12(16)14-11-5-3-4-6-13-11/h3-6,9H,7-8H2,1-2H3,(H,13,14,16)
InChIKey
ZPBAIOUKQZWXAF-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxopentyl) N-pyridin-2-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0704 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07768 158.7
[M+Na]+ 291.05962 163.8
[M-H]- 267.06312 160.0
[M+NH4]+ 286.10422 173.8
[M+K]+ 307.03356 158.9
[M+H-H2O]+ 251.06766 151.3
[M+HCOO]- 313.06860 168.2
[M+CH3COO]- 327.08425 197.6
[M+Na-2H]- 289.04507 157.4
[M]+ 268.06985 160.2
[M]- 268.07095 160.2
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

patents stripe