CID 82747

10591-84-1

Structural Information

Molecular Formula
C16H16N2S4
SMILES
CN(C1=CC=CC=C1)C(=S)SSC(=S)N(C)C2=CC=CC=C2
InChI
InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKey
RDQQCSOIXMZZQR-UHFFFAOYSA-N
Compound name
[methyl(phenyl)carbamothioyl]sulfanyl N-methyl-N-phenylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1077
Patents

364.01962 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.02690 180.6
[M+Na]+ 387.00884 185.3
[M-H]- 363.01234 185.8
[M+NH4]+ 382.05344 193.0
[M+K]+ 402.98278 176.0
[M+H-H2O]+ 347.01688 172.2
[M+HCOO]- 409.01782 181.5
[M+CH3COO]- 423.03347 218.9
[M+Na-2H]- 384.99429 180.8
[M]+ 364.01907 178.5
[M]- 364.02017 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe