CID 5220079

4-methylphenyl ((5-((4-methoxybenzyl)thio)-1,3,4-thiadiazol-2-yl)thio)acetate

Structural Information

Molecular Formula
C19H18N2O3S3
SMILES
CC1=CC=C(C=C1)OC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H18N2O3S3/c1-13-3-7-16(8-4-13)24-17(22)12-26-19-21-20-18(27-19)25-11-14-5-9-15(23-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKey
UJBZIGRRCPGEEK-UHFFFAOYSA-N
Compound name
(4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.04794 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.055216 192.1
[M+Na]+ 441.037158 201.3
[M-H]- 417.040664 198.7
[M+NH4]+ 436.081763 202.6
[M+K]+ 457.011098 193.3
[M+H-H2O]+ 401.045200 184.6
[M+HCOO]- 463.046141 198.8
[M+CH3COO]- 477.061791 201.0
[M+Na-2H]- 439.022606 189.8
[M]+ 418.04739142 198.6
[M]- 418.04848858 198.6
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.