PubChemLite - Chembl196011 (C23H21ClF4O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)/C(=C/CCCC(=O)OC)/C2=CC(=CC(=C2)F)C(F)(F)F)C(=O)OC

InChI

InChI=1S/C23H21ClF4O5/c1-31-20(29)7-5-4-6-17(13-8-15(23(26,27)28)12-16(25)9-13)14-10-18(22(30)33-3)21(32-2)19(24)11-14/h6,8-12H,4-5,7H2,1-3H3/b17-6+

InChIKey

OJHAIQKBVGZSDE-UBKPWBPPSA-N

Compound name

methyl 3-chloro-5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

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]+	489.10863	206.8
[M+Na]+	511.09057	215.3
[M-H]-	487.09407	208.4
[M+NH4]+	506.13517	215.5
[M+K]+	527.06451	209.7
[M+H-H2O]+	471.09861	196.0
[M+HCOO]-	533.09955	216.5
[M+CH3COO]-	547.11520	237.0
[M+Na-2H]-	509.07602	201.9
[M]+	488.10080	211.4
[M]-	488.10190	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.10863

206.8

[M+Na]+

511.09057

215.3

[M-H]-

487.09407

208.4

[M+NH4]+

506.13517

215.5

[M+K]+

527.06451

209.7

[M+H-H2O]+

471.09861

196.0

[M+HCOO]-

533.09955

216.5

[M+CH3COO]-

547.11520

237.0

[M+Na-2H]-

509.07602

201.9

[M]+

488.10080

211.4

[M]-

488.10190

211.4

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

Chembl196011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe