PubChemLite - Schembl2688102 (C25H29ClN4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN(C(=C1)CNC(=O)NC2CCCC3=C2C=C(C=C3)O)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H29ClN4O2/c1-25(2,3)23-13-19(30(29-23)18-8-5-7-17(26)12-18)15-27-24(32)28-22-9-4-6-16-10-11-20(31)14-21(16)22/h5,7-8,10-14,22,31H,4,6,9,15H2,1-3H3,(H2,27,28,32)

InChIKey

RUCBWZCSOLTLOQ-UHFFFAOYSA-N

Compound name

1-[[5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

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]+	453.20518	212.4
[M+Na]+	475.18712	217.8
[M-H]-	451.19062	218.8
[M+NH4]+	470.23172	220.9
[M+K]+	491.16106	210.4
[M+H-H2O]+	435.19516	202.6
[M+HCOO]-	497.19610	223.1
[M+CH3COO]-	511.21175	234.2
[M+Na-2H]-	473.17257	212.2
[M]+	452.19735	212.4
[M]-	452.19845	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.20518

212.4

[M+Na]+

475.18712

217.8

[M-H]-

451.19062

218.8

[M+NH4]+

470.23172

220.9

[M+K]+

491.16106

210.4

[M+H-H2O]+

435.19516

202.6

[M+HCOO]-

497.19610

223.1

[M+CH3COO]-

511.21175

234.2

[M+Na-2H]-

473.17257

212.2

[M]+

452.19735

212.4

[M]-

452.19845

212.4

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

Schembl2688102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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