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]+ 428.13872 201.7
[M+Na]+ 450.12066 209.7
[M-H]- 426.12416 210.2
[M+NH4]+ 445.16526 210.0
[M+K]+ 466.09460 205.7
[M+H-H2O]+ 410.12870 192.5
[M+HCOO]- 472.12964 220.2
[M+CH3COO]- 486.14529 228.3
[M+Na-2H]- 448.10611 199.4
[M]+ 427.13089 210.0
[M]- 427.13199 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.