CID 3038354

Carbonimidodithioic acid, 3-pyridinyl-, (4-chlorophenyl)methyl 1-methylethyl ester

Structural Information

Molecular Formula
C16H17ClN2S2
SMILES
CC(C)(CC1=CC=C(C=C1)Cl)SC(=S)NC2=CN=CC=C2
InChI
InChI=1S/C16H17ClN2S2/c1-16(2,10-12-5-7-13(17)8-6-12)21-15(20)19-14-4-3-9-18-11-14/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKey
LDDGBRBBAUAGFD-UHFFFAOYSA-N
Compound name
[1-(4-chlorophenyl)-2-methylpropan-2-yl] N-pyridin-3-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.05215 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05943 173.1
[M+Na]+ 359.04137 180.5
[M-H]- 335.04487 177.9
[M+NH4]+ 354.08597 186.9
[M+K]+ 375.01531 172.3
[M+H-H2O]+ 319.04941 166.2
[M+HCOO]- 381.05035 179.0
[M+CH3COO]- 395.06600 207.3
[M+Na-2H]- 357.02682 174.5
[M]+ 336.05160 175.9
[M]- 336.05270 175.9
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.