PubChemLite - Schembl6810888 (C26H27F2N3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H27F2N3O2S/c1-3-4-15-33-24-16-20(30-26(34)29-17(2)18-9-11-19(27)12-10-18)13-14-23(24)31-25(32)21-7-5-6-8-22(21)28/h5-14,16-17H,3-4,15H2,1-2H3,(H,31,32)(H2,29,30,34)

InChIKey

MINUESQUQRTPLR-UHFFFAOYSA-N

Compound name

N-[2-butoxy-4-[1-(4-fluorophenyl)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]+	484.18648	215.6
[M+Na]+	506.16842	218.7
[M-H]-	482.17192	221.4
[M+NH4]+	501.21302	222.1
[M+K]+	522.14236	211.6
[M+H-H2O]+	466.17646	203.0
[M+HCOO]-	528.17740	230.4
[M+CH3COO]-	542.19305	245.3
[M+Na-2H]-	504.15387	212.3
[M]+	483.17865	215.2
[M]-	483.17975	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18648

215.6

[M+Na]+

506.16842

218.7

[M-H]-

482.17192

221.4

[M+NH4]+

501.21302

222.1

[M+K]+

522.14236

211.6

[M+H-H2O]+

466.17646

203.0

[M+HCOO]-

528.17740

230.4

[M+CH3COO]-

542.19305

245.3

[M+Na-2H]-

504.15387

212.3

[M]+

483.17865

215.2

[M]-

483.17975

215.2

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

Schembl6810888

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe