PubChemLite - Lx-039 (C27H20Cl2FNO2)

Structural Information

Molecular Formula

SMILES

CC/C(=C(\C1=CC=C(C=C1)/C=C/C(=O)O)/C2=C(C3=CC=CC=C3N2)Cl)/C4=C(C=C(C=C4)F)Cl

InChI

InChI=1S/C27H20Cl2FNO2/c1-2-19(20-13-12-18(30)15-22(20)28)25(17-10-7-16(8-11-17)9-14-24(32)33)27-26(29)21-5-3-4-6-23(21)31-27/h3-15,31H,2H2,1H3,(H,32,33)/b14-9+,25-19-

InChIKey

HUQVRIJCSRWPQV-HPTDBUQXSA-N

Compound name

(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

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]+	480.09278	212.3
[M+Na]+	502.07472	221.3
[M-H]-	478.07822	217.4
[M+NH4]+	497.11932	221.5
[M+K]+	518.04866	210.1
[M+H-H2O]+	462.08276	203.4
[M+HCOO]-	524.08370	218.5
[M+CH3COO]-	538.09935	219.6
[M+Na-2H]-	500.06017	207.6
[M]+	479.08495	215.1
[M]-	479.08605	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.09278

212.3

[M+Na]+

502.07472

221.3

[M-H]-

478.07822

217.4

[M+NH4]+

497.11932

221.5

[M+K]+

518.04866

210.1

[M+H-H2O]+

462.08276

203.4

[M+HCOO]-

524.08370

218.5

[M+CH3COO]-

538.09935

219.6

[M+Na-2H]-

500.06017

207.6

[M]+

479.08495

215.1

[M]-

479.08605

215.1

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

Lx-039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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