PubChemLite - 623939-95-7 (C27H28FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCCC)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C27H28FN3O2S2/c1-3-5-9-14-30-26(32)24(35-27(30)34)17-20-18-31(21-10-7-6-8-11-21)29-25(20)19-12-13-23(22(28)16-19)33-15-4-2/h6-8,10-13,16-18H,3-5,9,14-15H2,1-2H3/b24-17-

InChIKey

ABLHOWNUBBODNK-ULJHMMPZSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	510.16798	222.1
[M+Na]+	532.14992	231.6
[M-H]-	508.15342	230.3
[M+NH4]+	527.19452	230.0
[M+K]+	548.12386	221.8
[M+H-H2O]+	492.15796	212.8
[M+HCOO]-	554.15890	230.2
[M+CH3COO]-	568.17455	229.4
[M+Na-2H]-	530.13537	211.6
[M]+	509.16015	227.1
[M]-	509.16125	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.16798

222.1

[M+Na]+

532.14992

231.6

[M-H]-

508.15342

230.3

[M+NH4]+

527.19452

230.0

[M+K]+

548.12386

221.8

[M+H-H2O]+

492.15796

212.8

[M+HCOO]-

554.15890

230.2

[M+CH3COO]-

568.17455

229.4

[M+Na-2H]-

530.13537

211.6

[M]+

509.16015

227.1

[M]-

509.16125

227.1

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

623939-95-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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