CID 3034723

51988-14-8

Structural Information

Molecular Formula
C9H6N2OS3
SMILES
C1=CC=C(C=C1)C(=O)SC2=NNC(=S)S2
InChI
InChI=1S/C9H6N2OS3/c12-7(6-4-2-1-3-5-6)14-9-11-10-8(13)15-9/h1-5H,(H,10,13)
InChIKey
KIFSWJVHFMQPOS-UHFFFAOYSA-N
Compound name
S-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

31
Patents

253.96423 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.97151 149.4
[M+Na]+ 276.95345 160.4
[M-H]- 252.95695 152.3
[M+NH4]+ 271.99805 165.8
[M+K]+ 292.92739 152.6
[M+H-H2O]+ 236.96149 143.9
[M+HCOO]- 298.96243 155.6
[M+CH3COO]- 312.97808 160.6
[M+Na-2H]- 274.93890 148.6
[M]+ 253.96368 149.4
[M]- 253.96478 149.4
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

patents stripe