CID 1264900

586999-85-1

Structural Information

Molecular Formula
C18H19ClN4O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C(=C2)C)Cl)OC)C3=CC=CO3
InChI
InChI=1S/C18H19ClN4O3S/c1-4-23-17(14-6-5-7-26-14)21-22-18(23)27-10-16(24)20-13-8-11(2)12(19)9-15(13)25-3/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKey
DYZJJNUTGBBKPP-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

406.08664 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09392 195.0
[M+Na]+ 429.07586 206.5
[M-H]- 405.07936 203.9
[M+NH4]+ 424.12046 206.1
[M+K]+ 445.04980 201.5
[M+H-H2O]+ 389.08390 186.8
[M+HCOO]- 451.08484 208.9
[M+CH3COO]- 465.10049 221.0
[M+Na-2H]- 427.06131 192.0
[M]+ 406.08609 206.4
[M]- 406.08719 206.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe