PubChemLite - 369401-79-6 (C27H25BrN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)Br)/O)OC(C)C

InChI

InChI=1S/C27H25BrN2O4/c1-16(2)34-22-11-8-20(13-17(22)3)25(31)23-24(19-6-9-21(28)10-7-19)30(27(33)26(23)32)15-18-5-4-12-29-14-18/h4-14,16,24,31H,15H2,1-3H3/b25-23+

InChIKey

ZIYWNACIJPVTHP-WJTDDFOZSA-N

Compound name

(4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.10708	218.2
[M+Na]+	543.08902	226.6
[M-H]-	519.09252	229.4
[M+NH4]+	538.13362	226.3
[M+K]+	559.06296	213.8
[M+H-H2O]+	503.09706	214.3
[M+HCOO]-	565.09800	231.3
[M+CH3COO]-	579.11365	238.1
[M+Na-2H]-	541.07447	213.1
[M]+	520.09925	236.8
[M]-	520.10035	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10708

218.2

[M+Na]+

543.08902

226.6

[M-H]-

519.09252

229.4

[M+NH4]+

538.13362

226.3

[M+K]+

559.06296

213.8

[M+H-H2O]+

503.09706

214.3

[M+HCOO]-

565.09800

231.3

[M+CH3COO]-

579.11365

238.1

[M+Na-2H]-

541.07447

213.1

[M]+

520.09925

236.8

[M]-

520.10035

236.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

369401-79-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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