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]+ 416.13872 197.7
[M+Na]+ 438.12066 205.9
[M-H]- 414.12416 206.3
[M+NH4]+ 433.16526 206.5
[M+K]+ 454.09460 202.7
[M+H-H2O]+ 398.12870 188.6
[M+HCOO]- 460.12964 216.4
[M+CH3COO]- 474.14529 226.1
[M+Na-2H]- 436.10611 195.8
[M]+ 415.13089 206.4
[M]- 415.13199 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.