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]+ 419.05522 192.1
[M+Na]+ 441.03716 201.3
[M-H]- 417.04066 198.7
[M+NH4]+ 436.08176 202.6
[M+K]+ 457.01110 193.3
[M+H-H2O]+ 401.04520 184.6
[M+HCOO]- 463.04614 198.8
[M+CH3COO]- 477.06179 201.0
[M+Na-2H]- 439.02261 189.8
[M]+ 418.04739 198.6
[M]- 418.04849 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.