CID 3675791

585556-10-1

Structural Information

Molecular Formula
C18H17ClN4O3S
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3)Cl
InChI
InChI=1S/C18H17ClN4O3S/c1-3-8-23-17(15-5-4-9-26-15)21-22-18(23)27-11-16(24)20-12-6-7-14(25-2)13(19)10-12/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKey
SYNGHPRQUYWPFS-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.07098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07826 193.8
[M+Na]+ 427.06020 207.2
[M+NH4]+ 422.10480 199.4
[M+K]+ 443.03414 202.1
[M-H]- 403.06370 198.4
[M+Na-2H]- 425.04565 199.9
[M]+ 404.07043 197.6
[M]- 404.07153 197.6
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.