PubChemLite - Cpu-0213 (C28H26Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=CC(=N1)C2=C(C=C(C=C2)OCC3=CC=C(C=C3)Cl)OCC4=CC=C(C=C4)Cl)C(=O)O

InChI

InChI=1S/C28H26Cl2N2O4/c1-2-3-14-32-26(28(33)34)16-25(31-32)24-13-12-23(35-17-19-4-8-21(29)9-5-19)15-27(24)36-18-20-6-10-22(30)11-7-20/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,33,34)

InChIKey

GUXZTURICDZRGO-UHFFFAOYSA-N

Compound name

5-[2,4-bis[(4-chlorophenyl)methoxy]phenyl]-2-butylpyrazole-3-carboxylic 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]+	525.13423	224.1
[M+Na]+	547.11617	231.9
[M-H]-	523.11967	232.3
[M+NH4]+	542.16077	229.3
[M+K]+	563.09011	223.6
[M+H-H2O]+	507.12421	212.4
[M+HCOO]-	569.12515	232.7
[M+CH3COO]-	583.14080	240.2
[M+Na-2H]-	545.10162	219.8
[M]+	524.12640	232.7
[M]-	524.12750	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.13423

224.1

[M+Na]+

547.11617

231.9

[M-H]-

523.11967

232.3

[M+NH4]+

542.16077

229.3

[M+K]+

563.09011

223.6

[M+H-H2O]+

507.12421

212.4

[M+HCOO]-

569.12515

232.7

[M+CH3COO]-

583.14080

240.2

[M+Na-2H]-

545.10162

219.8

[M]+

524.12640

232.7

[M]-

524.12750

232.7

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

Cpu-0213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe