PubChemLite - Schembl6444252 (C21H17ClFN7O4)

Structural Information

Molecular Formula

SMILES

CN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=C(O5)Cl

InChI

InChI=1S/C21H17ClFN7O4/c1-28-26-19(25-27-28)11-2-3-13(23)16-12(10-24-17(11)16)18(31)21(33)30-8-6-29(7-9-30)20(32)14-4-5-15(22)34-14/h2-5,10,24H,6-9H2,1H3

InChIKey

BSPHFCUOBCLZGB-UHFFFAOYSA-N

Compound name

1-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

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]+	486.10875	205.2
[M+Na]+	508.09069	215.0
[M-H]-	484.09419	211.3
[M+NH4]+	503.13529	207.9
[M+K]+	524.06463	209.5
[M+H-H2O]+	468.09873	193.6
[M+HCOO]-	530.09967	211.1
[M+CH3COO]-	544.11532	212.3
[M+Na-2H]-	506.07614	197.8
[M]+	485.10092	208.9
[M]-	485.10202	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.10875

205.2

[M+Na]+

508.09069

215.0

[M-H]-

484.09419

211.3

[M+NH4]+

503.13529

207.9

[M+K]+

524.06463

209.5

[M+H-H2O]+

468.09873

193.6

[M+HCOO]-

530.09967

211.1

[M+CH3COO]-

544.11532

212.3

[M+Na-2H]-

506.07614

197.8

[M]+

485.10092

208.9

[M]-

485.10202

208.9

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

Schembl6444252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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