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 194.3
[M+Na]+ 427.06020 205.2
[M-H]- 403.06370 202.8
[M+NH4]+ 422.10480 205.0
[M+K]+ 443.03414 199.7
[M+H-H2O]+ 387.06824 185.8
[M+HCOO]- 449.06918 208.4
[M+CH3COO]- 463.08483 219.1
[M+Na-2H]- 425.04565 191.9
[M]+ 404.07043 204.5
[M]- 404.07153 204.5
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.