CID 1828138

618412-72-9

Structural Information

Molecular Formula
C19H21N5O4S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)NC(=O)C)OC)C3=CC=CO3
InChI
InChI=1S/C19H21N5O4S/c1-4-24-18(16-6-5-9-28-16)22-23-19(24)29-11-17(26)21-14-10-13(20-12(2)25)7-8-15(14)27-3/h5-10H,4,11H2,1-3H3,(H,20,25)(H,21,26)
InChIKey
CNFXTTIUVFABOX-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-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

0
References

0
Patents

415.13144 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.138716 197.7
[M+Na]+ 438.120658 205.9
[M-H]- 414.124164 206.3
[M+NH4]+ 433.165263 206.5
[M+K]+ 454.094598 202.7
[M+H-H2O]+ 398.128700 188.6
[M+HCOO]- 460.129641 216.4
[M+CH3COO]- 474.145291 226.1
[M+Na-2H]- 436.106106 195.8
[M]+ 415.13089142 206.4
[M]- 415.13198858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.