PubChemLite - 292065-64-6 (C23H15ClN2O6)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C\C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)C4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-4-2-3-14(9-15)22(28)29)11-16-6-8-20(32-16)13-5-7-19(24)18(10-13)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)/b17-11-

InChIKey

XZRBYOCWWJMJRZ-BOPFTXTBSA-N

Compound name

5-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic 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]+	451.06914	202.8
[M+Na]+	473.05108	212.0
[M-H]-	449.05458	213.2
[M+NH4]+	468.09568	210.4
[M+K]+	489.02502	206.7
[M+H-H2O]+	433.05912	194.7
[M+HCOO]-	495.06006	215.4
[M+CH3COO]-	509.07571	225.4
[M+Na-2H]-	471.03653	196.9
[M]+	450.06131	207.6
[M]-	450.06241	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.06914

202.8

[M+Na]+

473.05108

212.0

[M-H]-

449.05458

213.2

[M+NH4]+

468.09568

210.4

[M+K]+

489.02502

206.7

[M+H-H2O]+

433.05912

194.7

[M+HCOO]-

495.06006

215.4

[M+CH3COO]-

509.07571

225.4

[M+Na-2H]-

471.03653

196.9

[M]+

450.06131

207.6

[M]-

450.06241

207.6

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

292065-64-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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