CID 210693

4-benzyl-5-(benzylimino)-1,2,4-dithiazolidine-3-thione

Structural Information

Molecular Formula
C16H14N2S3
SMILES
C1=CC=C(C=C1)CN=C2N(C(=S)SS2)CC3=CC=CC=C3
InChI
InChI=1S/C16H14N2S3/c19-16-18(12-14-9-5-2-6-10-14)15(20-21-16)17-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKey
ICCSVMYYKVCPIR-UHFFFAOYSA-N
Compound name
4-benzyl-5-benzylimino-1,2,4-dithiazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.03192 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03920 171.6
[M+Na]+ 353.02114 182.9
[M-H]- 329.02464 181.0
[M+NH4]+ 348.06574 187.5
[M+K]+ 368.99508 173.4
[M+H-H2O]+ 313.02918 164.5
[M+HCOO]- 375.03012 183.1
[M+CH3COO]- 389.04577 183.0
[M+Na-2H]- 351.00659 171.9
[M]+ 330.03137 173.5
[M]- 330.03247 173.5
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.