CID 3056265

73652-47-8

Structural Information

Molecular Formula
C12H15ClN2OS2
SMILES
CC(C)(C)C(=O)CSC(=S)NC1=NC=C(C=C1)Cl
InChI
InChI=1S/C12H15ClN2OS2/c1-12(2,3)9(16)7-18-11(17)15-10-5-4-8(13)6-14-10/h4-6H,7H2,1-3H3,(H,14,15,17)
InChIKey
LYRWJZIPJUSBRH-UHFFFAOYSA-N
Compound name
(3,3-dimethyl-2-oxobutyl) N-(5-chloropyridin-2-yl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

302.03143 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.03871 164.4
[M+Na]+ 325.02065 171.4
[M-H]- 301.02415 166.4
[M+NH4]+ 320.06525 179.6
[M+K]+ 340.99459 165.0
[M+H-H2O]+ 285.02869 158.7
[M+HCOO]- 347.02963 169.1
[M+CH3COO]- 361.04528 201.1
[M+Na-2H]- 323.00610 164.0
[M]+ 302.03088 168.0
[M]- 302.03198 168.0
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