CID 3052879

69378-79-6

Structural Information

Molecular Formula
C14H11ClN2OS2
SMILES
C1=CC=C(C=C1)C(=O)CSC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C14H11ClN2OS2/c15-11-6-7-13(16-8-11)17-14(19)20-9-12(18)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,19)
InChIKey
QSVDRCBSOGBWHY-UHFFFAOYSA-N
Compound name
phenacyl N-(5-chloropyridin-2-yl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.00012 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00740 166.0
[M+Na]+ 344.98934 173.7
[M-H]- 320.99284 171.1
[M+NH4]+ 340.03394 180.0
[M+K]+ 360.96328 165.9
[M+H-H2O]+ 304.99738 159.3
[M+HCOO]- 366.99832 173.4
[M+CH3COO]- 381.01397 203.1
[M+Na-2H]- 342.97479 166.9
[M]+ 321.99957 168.9
[M]- 322.00067 168.9
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

patents stripe