PubChemLite - Schembl14014601 (C26H23Cl2N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC(=CC=C4)OCC5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C26H23Cl2N3O3/c27-22-10-9-16(11-23(22)28)15-34-19-8-4-7-18(12-19)20-13-29-25-21(26(32)33)14-30-31(25)24(20)17-5-2-1-3-6-17/h4,7-14,17H,1-3,5-6,15H2,(H,32,33)

InChIKey

ARNFJSGMWASDOV-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-[(3,4-dichlorophenyl)methoxy]phenyl]pyrazolo[1,5-a]pyrimidine-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]+	496.11891	215.4
[M+Na]+	518.10085	223.4
[M-H]-	494.10435	222.8
[M+NH4]+	513.14545	221.0
[M+K]+	534.07479	214.8
[M+H-H2O]+	478.10889	203.0
[M+HCOO]-	540.10983	219.9
[M+CH3COO]-	554.12548	222.0
[M+Na-2H]-	516.08630	212.7
[M]+	495.11108	218.5
[M]-	495.11218	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.11891

215.4

[M+Na]+

518.10085

223.4

[M-H]-

494.10435

222.8

[M+NH4]+

513.14545

221.0

[M+K]+

534.07479

214.8

[M+H-H2O]+

478.10889

203.0

[M+HCOO]-

540.10983

219.9

[M+CH3COO]-

554.12548

222.0

[M+Na-2H]-

516.08630

212.7

[M]+

495.11108

218.5

[M]-

495.11218

218.5

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

Schembl14014601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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