CID 5734688

(e)-[2-(3-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

Structural Information

Molecular Formula
C25H21BrN2O4
SMILES
CC1=C(C=CC(=C1)OC)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=CC=C4)Br)/O
InChI
InChI=1S/C25H21BrN2O4/c1-15-11-19(32-2)8-9-20(15)23(29)21-22(17-6-3-7-18(26)12-17)28(25(31)24(21)30)14-16-5-4-10-27-13-16/h3-13,22,29H,14H2,1-2H3/b23-21+
InChIKey
QFVORKCJMPQSOY-XTQSDGFTSA-N
Compound name
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.06848 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.07576 211.4
[M+Na]+ 515.05770 216.2
[M+NH4]+ 510.10230 213.3
[M+K]+ 531.03164 216.3
[M-H]- 491.06120 214.7
[M+Na-2H]- 513.04315 214.8
[M]+ 492.06793 211.8
[M]- 492.06903 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.