CID 1394369

477329-73-0

Structural Information

Molecular Formula
C25H25N5O3S
SMILES
CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OCC)C4=CN=CC=C4
InChI
InChI=1S/C25H25N5O3S/c1-3-32-21-11-7-19(8-12-21)27-23(31)17-34-25-29-28-24(18-6-5-15-26-16-18)30(25)20-9-13-22(14-10-20)33-4-2/h5-16H,3-4,17H2,1-2H3,(H,27,31)
InChIKey
JMLMTRFSYAWDQP-UHFFFAOYSA-N
Compound name
N-(4-ethoxyphenyl)-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

475.16782 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.17510 212.6
[M+Na]+ 498.15704 219.5
[M-H]- 474.16054 220.6
[M+NH4]+ 493.20164 216.5
[M+K]+ 514.13098 212.2
[M+H-H2O]+ 458.16508 200.2
[M+HCOO]- 520.16602 227.3
[M+CH3COO]- 534.18167 219.9
[M+Na-2H]- 496.14249 211.9
[M]+ 475.16727 218.5
[M]- 475.16837 218.5
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.