CID 3063488

1h-pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, 2-propenyl ester

Structural Information

Molecular Formula
C26H24N2O4S
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/C26H24N2O4S/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/h4-15H,1,16-17H2,2-3H3
InChIKey
DIALBVBHLZMMFM-UHFFFAOYSA-N
Compound name
prop-2-enyl 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

460.1457 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15298 212.7
[M+Na]+ 483.13492 221.9
[M-H]- 459.13842 224.7
[M+NH4]+ 478.17952 222.7
[M+K]+ 499.10886 216.0
[M+H-H2O]+ 443.14296 203.1
[M+HCOO]- 505.14390 231.4
[M+CH3COO]- 519.15955 230.2
[M+Na-2H]- 481.12037 207.5
[M]+ 460.14515 222.5
[M]- 460.14625 222.5
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

patents stripe