PubChemLite - Pyrazole derivative 13 (C25H17Cl2F3N8O)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(N=C1)N2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)C(F)(F)F)CC4=NNN=N4)C5=CC=C(C=C5)Cl)Cl

InChI

InChI=1S/C25H17Cl2F3N8O/c26-17-9-5-15(6-10-17)22-18(12-20-33-36-37-34-20)21(35-38(22)23-19(27)2-1-11-31-23)24(39)32-13-14-3-7-16(8-4-14)25(28,29)30/h1-11H,12-13H2,(H,32,39)(H,33,34,36,37)

InChIKey

FXZYLULQTVQTLV-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-(3-chloropyridin-2-yl)-4-(2H-tetrazol-5-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

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]+	573.09273	221.3
[M+Na]+	595.07467	231.7
[M-H]-	571.07817	224.7
[M+NH4]+	590.11927	219.4
[M+K]+	611.04861	220.2
[M+H-H2O]+	555.08271	204.2
[M+HCOO]-	617.08365	223.1
[M+CH3COO]-	631.09930	225.9
[M+Na-2H]-	593.06012	219.1
[M]+	572.08490	223.0
[M]-	572.08600	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.09273

221.3

[M+Na]+

595.07467

231.7

[M-H]-

571.07817

224.7

[M+NH4]+

590.11927

219.4

[M+K]+

611.04861

220.2

[M+H-H2O]+

555.08271

204.2

[M+HCOO]-

617.08365

223.1

[M+CH3COO]-

631.09930

225.9

[M+Na-2H]-

593.06012

219.1

[M]+

572.08490

223.0

[M]-

572.08600

223.0

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

Pyrazole derivative 13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe