CID 3063489

101001-50-7

Structural Information

Molecular Formula
C26H22N2O4S
SMILES
COC1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CN3CC(=O)OCC#C)C4=CC=C(C=C4)OC
InChI
InChI=1S/C26H22N2O4S/c1-4-16-32-23(29)17-28-15-5-6-22(28)26-27-24(18-7-11-20(30-2)12-8-18)25(33-26)19-9-13-21(31-3)14-10-19/h1,5-15H,16-17H2,2-3H3
InChIKey
IJPLCLPPWSWGNX-UHFFFAOYSA-N
Compound name
prop-2-ynyl 2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

458.13004 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13732 217.3
[M+Na]+ 481.11926 229.0
[M-H]- 457.12276 225.0
[M+NH4]+ 476.16386 225.5
[M+K]+ 497.09320 220.6
[M+H-H2O]+ 441.12730 201.2
[M+HCOO]- 503.12824 229.6
[M+CH3COO]- 517.14389 224.7
[M+Na-2H]- 479.10471 210.5
[M]+ 458.12949 219.9
[M]- 458.13059 219.9
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

patents stripe