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 210.3
[M+Na]+ 515.05770 219.9
[M-H]- 491.06120 221.8
[M+NH4]+ 510.10230 219.6
[M+K]+ 531.03164 207.0
[M+H-H2O]+ 475.06574 206.6
[M+HCOO]- 537.06668 225.0
[M+CH3COO]- 551.08233 231.9
[M+Na-2H]- 513.04315 207.1
[M]+ 492.06793 228.9
[M]- 492.06903 228.9
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.