CID 1264894

566881-55-8

Structural Information

Molecular Formula
C18H19ClN4O2S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C(=C2)C)Cl)OC)C3=CC=CS3
InChI
InChI=1S/C18H19ClN4O2S2/c1-4-23-17(15-6-5-7-26-15)21-22-18(23)27-10-16(24)20-13-8-11(2)12(19)9-14(13)25-3/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKey
COLJFNIRXNKEGU-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.06378 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.07106 195.5
[M+Na]+ 445.05300 207.5
[M-H]- 421.05650 203.7
[M+NH4]+ 440.09760 207.9
[M+K]+ 461.02694 200.1
[M+H-H2O]+ 405.06104 188.5
[M+HCOO]- 467.06198 205.0
[M+CH3COO]- 481.07763 206.0
[M+Na-2H]- 443.03845 190.9
[M]+ 422.06323 206.0
[M]- 422.06433 206.0
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.