PubChemLite - 121676-99-1 (C28H22O2)

Structural Information

Molecular Formula

SMILES

C1C/C(=C\C2=CC=C(C=C2)/C=C\3/CCC4=CC=CC=C4C3=O)/C(=O)C5=CC=CC=C51

InChI

InChI=1S/C28H22O2/c29-27-23(15-13-21-5-1-3-7-25(21)27)17-19-9-11-20(12-10-19)18-24-16-14-22-6-2-4-8-26(22)28(24)30/h1-12,17-18H,13-16H2/b23-17-,24-18+

InChIKey

UEUYNBPEENYAII-QFFDILLMSA-N

Compound name

(2E)-2-[[4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one

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]+	391.16928	196.0
[M+Na]+	413.15122	201.7
[M-H]-	389.15472	205.8
[M+NH4]+	408.19582	208.2
[M+K]+	429.12516	192.6
[M+H-H2O]+	373.15926	184.6
[M+HCOO]-	435.16020	211.1
[M+CH3COO]-	449.17585	204.3
[M+Na-2H]-	411.13667	196.8
[M]+	390.16145	189.9
[M]-	390.16255	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.16928

196.0

[M+Na]+

413.15122

201.7

[M-H]-

389.15472

205.8

[M+NH4]+

408.19582

208.2

[M+K]+

429.12516

192.6

[M+H-H2O]+

373.15926

184.6

[M+HCOO]-

435.16020

211.1

[M+CH3COO]-

449.17585

204.3

[M+Na-2H]-

411.13667

196.8

[M]+

390.16145

189.9

[M]-

390.16255

189.9

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

121676-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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