CID 4655709

4-phenyl-1,2,4-triazolidine-3,5-dithione

Structural Information

Molecular Formula
C8H7N3S2
SMILES
C1=CC=C(C=C1)N2C(=S)NNC2=S
InChI
InChI=1S/C8H7N3S2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKey
HHMMSIFWVIWYNN-UHFFFAOYSA-N
Compound name
4-phenyl-1,2,4-triazolidine-3,5-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

187
Patents

209.00813 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.015406 139.3
[M+Na]+ 231.997348 151.6
[M-H]- 208.000854 140.6
[M+NH4]+ 227.041953 156.1
[M+K]+ 247.971288 143.6
[M+H-H2O]+ 192.005390 133.4
[M+HCOO]- 254.006331 149.6
[M+CH3COO]- 268.021981 151.5
[M+Na-2H]- 229.982796 139.5
[M]+ 209.00758142 137.8
[M]- 209.00867858 137.8
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