PubChemLite - Chembl76684 (C25H27FN6O3S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/NC(=S)N)/C4=CC=CC=C4)F)C(=O)O

InChI

InChI=1S/C25H27FN6O3S/c1-2-31-14-18(24(34)35)23(33)17-12-19(26)22(13-21(17)31)32-10-8-30(9-11-32)15-20(28-29-25(27)36)16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3,(H,34,35)(H3,27,29,36)/b28-20-

InChIKey

XAGMNQLQTXUIAD-RRAHZORUSA-N

Compound name

7-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-phenylethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

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]+	511.19222	218.5
[M+Na]+	533.17416	222.2
[M-H]-	509.17766	222.1
[M+NH4]+	528.21876	220.4
[M+K]+	549.14810	214.8
[M+H-H2O]+	493.18220	206.3
[M+HCOO]-	555.18314	226.3
[M+CH3COO]-	569.19879	251.0
[M+Na-2H]-	531.15961	216.4
[M]+	510.18439	215.2
[M]-	510.18549	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19222

218.5

[M+Na]+

533.17416

222.2

[M-H]-

509.17766

222.1

[M+NH4]+

528.21876

220.4

[M+K]+

549.14810

214.8

[M+H-H2O]+

493.18220

206.3

[M+HCOO]-

555.18314

226.3

[M+CH3COO]-

569.19879

251.0

[M+Na-2H]-

531.15961

216.4

[M]+

510.18439

215.2

[M]-

510.18549

215.2

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

Chembl76684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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