PubChemLite - 1254473-64-7 (C21H19Cl2N5O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=NC=C1Cl)Cl)OC2=CC3=C(C=C2)NN=C3/C=C/C4=CN(N=C4)CCO

InChI

InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1

InChIKey

GKJCVYLDJWTWQU-CXLRFSCWSA-N

Compound name

2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol

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]+	444.09886	201.3
[M+Na]+	466.08080	211.9
[M-H]-	442.08430	203.5
[M+NH4]+	461.12540	208.4
[M+K]+	482.05474	202.6
[M+H-H2O]+	426.08884	190.1
[M+HCOO]-	488.08978	207.1
[M+CH3COO]-	502.10543	208.8
[M+Na-2H]-	464.06625	199.0
[M]+	443.09103	207.1
[M]-	443.09213	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.09886

201.3

[M+Na]+

466.08080

211.9

[M-H]-

442.08430

203.5

[M+NH4]+

461.12540

208.4

[M+K]+

482.05474

202.6

[M+H-H2O]+

426.08884

190.1

[M+HCOO]-

488.08978

207.1

[M+CH3COO]-

502.10543

208.8

[M+Na-2H]-

464.06625

199.0

[M]+

443.09103

207.1

[M]-

443.09213

207.1

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

1254473-64-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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