CID 45054308

763111-32-6

Structural Information

Molecular Formula
C13H14N2O2S3
SMILES
CC1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)OC
InChI
InChI=1S/C13H14N2O2S3/c1-9-3-5-10(6-4-9)7-18-12-14-15-13(20-12)19-8-11(16)17-2/h3-6H,7-8H2,1-2H3
InChIKey
FIABPEGCDYNALJ-UHFFFAOYSA-N
Compound name
methyl 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.02173 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.02901 168.4
[M+Na]+ 349.01095 178.1
[M-H]- 325.01445 172.2
[M+NH4]+ 344.05555 182.8
[M+K]+ 364.98489 171.4
[M+H-H2O]+ 309.01899 161.9
[M+HCOO]- 371.01993 174.9
[M+CH3COO]- 385.03558 203.2
[M+Na-2H]- 346.99640 166.1
[M]+ 326.02118 173.7
[M]- 326.02228 173.7
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.