PubChemLite - Schembl6810882 (C27H27FN4O2S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=CC(=C1)NC(=S)NC(C)C2=CC=C(C=C2)C#N)NC(=O)C3=CC=CC=C3F

InChI

InChI=1S/C27H27FN4O2S/c1-3-4-15-34-25-16-21(13-14-24(25)32-26(33)22-7-5-6-8-23(22)28)31-27(35)30-18(2)20-11-9-19(17-29)10-12-20/h5-14,16,18H,3-4,15H2,1-2H3,(H,32,33)(H2,30,31,35)

InChIKey

CFFVXQJQQZUTQY-UHFFFAOYSA-N

Compound name

N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

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]+	491.19115	228.7
[M+Na]+	513.17309	233.8
[M-H]-	489.17659	233.7
[M+NH4]+	508.21769	233.8
[M+K]+	529.14703	226.1
[M+H-H2O]+	473.18113	211.0
[M+HCOO]-	535.18207	240.4
[M+CH3COO]-	549.19772	252.1
[M+Na-2H]-	511.15854	224.4
[M]+	490.18332	223.6
[M]-	490.18442	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19115

228.7

[M+Na]+

513.17309

233.8

[M-H]-

489.17659

233.7

[M+NH4]+

508.21769

233.8

[M+K]+

529.14703

226.1

[M+H-H2O]+

473.18113

211.0

[M+HCOO]-

535.18207

240.4

[M+CH3COO]-

549.19772

252.1

[M+Na-2H]-

511.15854

224.4

[M]+

490.18332

223.6

[M]-

490.18442

223.6

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

Schembl6810882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe