PubChemLite - Schembl6445442 (C23H18FN5O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC(=O)N5

InChI

InChI=1S/C23H18FN5O5/c24-16-7-6-14(20-26-23(33)34-27-20)18-17(16)15(12-25-18)19(30)22(32)29-10-8-28(9-11-29)21(31)13-4-2-1-3-5-13/h1-7,12,25H,8-11H2,(H,26,27,33)

InChIKey

BJAWWMJRVALLCB-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-oxo-4H-1,2,4-oxadiazol-3-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]+	464.13648	203.6
[M+Na]+	486.11842	210.4
[M-H]-	462.12192	209.2
[M+NH4]+	481.16302	205.7
[M+K]+	502.09236	204.7
[M+H-H2O]+	446.12646	192.0
[M+HCOO]-	508.12740	212.7
[M+CH3COO]-	522.14305	209.9
[M+Na-2H]-	484.10387	198.9
[M]+	463.12865	201.2
[M]-	463.12975	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13648

203.6

[M+Na]+

486.11842

210.4

[M-H]-

462.12192

209.2

[M+NH4]+

481.16302

205.7

[M+K]+

502.09236

204.7

[M+H-H2O]+

446.12646

192.0

[M+HCOO]-

508.12740

212.7

[M+CH3COO]-

522.14305

209.9

[M+Na-2H]-

484.10387

198.9

[M]+

463.12865

201.2

[M]-

463.12975

201.2

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

Schembl6445442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe