PubChemLite - Schembl6441663 (C21H18FN7O3S)

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=CS5

InChI

InChI=1S/C21H18FN7O3S/c1-27-25-19(24-26-27)12-4-5-14(22)16-13(11-23-17(12)16)18(30)21(32)29-8-6-28(7-9-29)20(31)15-3-2-10-33-15/h2-5,10-11,23H,6-9H2,1H3

InChIKey

YLFLESIQYRCACD-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-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]+	468.12486	203.3
[M+Na]+	490.10680	213.3
[M-H]-	466.11030	209.4
[M+NH4]+	485.15140	208.5
[M+K]+	506.08074	207.2
[M+H-H2O]+	450.11484	194.1
[M+HCOO]-	512.11578	211.1
[M+CH3COO]-	526.13143	210.8
[M+Na-2H]-	488.09225	195.5
[M]+	467.11703	206.0
[M]-	467.11813	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12486

203.3

[M+Na]+

490.10680

213.3

[M-H]-

466.11030

209.4

[M+NH4]+

485.15140

208.5

[M+K]+

506.08074

207.2

[M+H-H2O]+

450.11484

194.1

[M+HCOO]-

512.11578

211.1

[M+CH3COO]-

526.13143

210.8

[M+Na-2H]-

488.09225

195.5

[M]+

467.11703

206.0

[M]-

467.11813

206.0

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

Schembl6441663

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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