CID 1421218

2-({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-n-(2-methoxy-5-methylphenyl)acetamide

Structural Information

Molecular Formula
C19H18ClN3O2S3
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H18ClN3O2S3/c1-12-3-8-16(25-2)15(9-12)21-17(24)11-27-19-23-22-18(28-19)26-10-13-4-6-14(20)7-5-13/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKey
YGNHGDVHGWETAH-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.02496 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.03224 196.3
[M+Na]+ 474.01418 205.7
[M-H]- 450.01768 203.1
[M+NH4]+ 469.05878 206.3
[M+K]+ 489.98812 196.1
[M+H-H2O]+ 434.02222 189.5
[M+HCOO]- 496.02316 199.0
[M+CH3COO]- 510.03881 204.7
[M+Na-2H]- 471.99963 194.1
[M]+ 451.02441 203.0
[M]- 451.02551 203.0
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.