CID 1978492

573696-55-6

Structural Information

Molecular Formula
C20H21N5O4S
SMILES
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C20H21N5O4S/c1-4-9-25-19(17-6-5-10-29-17)23-24-20(25)30-12-18(27)22-15-11-14(21-13(2)26)7-8-16(15)28-3/h4-8,10-11H,1,9,12H2,2-3H3,(H,21,26)(H,22,27)
InChIKey
XYAJTIPTFKWQQB-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-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

427.13144 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.138716 201.7
[M+Na]+ 450.120658 209.7
[M-H]- 426.124164 210.2
[M+NH4]+ 445.165263 210.0
[M+K]+ 466.094598 205.7
[M+H-H2O]+ 410.128700 192.5
[M+HCOO]- 472.129641 220.2
[M+CH3COO]- 486.145291 228.3
[M+Na-2H]- 448.106106 199.4
[M]+ 427.13089142 210.0
[M]- 427.13198858 210.0
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.