CID 1289691

477330-22-6

Structural Information

Molecular Formula
C25H25N5O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)OC)OC)C4=CN=CC=C4
InChI
InChI=1S/C25H25N5O4S/c1-4-34-19-9-7-18(8-10-19)30-24(17-6-5-13-26-15-17)28-29-25(30)35-16-23(31)27-21-12-11-20(32-2)14-22(21)33-3/h5-15H,4,16H2,1-3H3,(H,27,31)
InChIKey
ILYZZGMABSBYGB-UHFFFAOYSA-N
Compound name
N-(2,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.16272 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.17000 216.9
[M+Na]+ 514.15194 231.2
[M+NH4]+ 509.19654 221.4
[M+K]+ 530.12588 223.9
[M-H]- 490.15544 222.5
[M+Na-2H]- 512.13739 226.1
[M]+ 491.16217 220.9
[M]- 491.16327 220.9
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.