CID 3038355

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

Structural Information

Molecular Formula
C17H19ClN2S2
SMILES
CC(C)(CCC1=CC=C(C=C1)Cl)SC(=S)NC2=CN=CC=C2
InChI
InChI=1S/C17H19ClN2S2/c1-17(2,10-9-13-5-7-14(18)8-6-13)22-16(21)20-15-4-3-11-19-12-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)
InChIKey
FYMJCCNIXVHVJC-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)-2-methylbutan-2-yl] N-pyridin-3-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0678 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07508 177.2
[M+Na]+ 373.05702 184.1
[M-H]- 349.06052 181.8
[M+NH4]+ 368.10162 190.4
[M+K]+ 389.03096 175.7
[M+H-H2O]+ 333.06506 170.1
[M+HCOO]- 395.06600 182.8
[M+CH3COO]- 409.08165 210.2
[M+Na-2H]- 371.04247 178.2
[M]+ 350.06725 180.4
[M]- 350.06835 180.4
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.