PubChemLite - 623940-39-6 (C32H38FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C32H38FN3OS2/c1-3-4-5-6-7-8-9-10-11-15-20-35-31(37)29(39-32(35)38)22-26-23-36(27-16-13-12-14-17-27)34-30(26)25-19-18-24(2)28(33)21-25/h12-14,16-19,21-23H,3-11,15,20H2,1-2H3/b29-22-

InChIKey

DPNHBWLRKYLWOL-IADYIPOJSA-N

Compound name

(5Z)-3-dodecyl-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	564.25128	237.6
[M+Na]+	586.23322	245.1
[M-H]-	562.23672	244.8
[M+NH4]+	581.27782	243.5
[M+K]+	602.20716	233.7
[M+H-H2O]+	546.24126	227.4
[M+HCOO]-	608.24220	243.9
[M+CH3COO]-	622.25785	251.2
[M+Na-2H]-	584.21867	224.7
[M]+	563.24345	242.8
[M]-	563.24455	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.25128

237.6

[M+Na]+

586.23322

245.1

[M-H]-

562.23672

244.8

[M+NH4]+

581.27782

243.5

[M+K]+

602.20716

233.7

[M+H-H2O]+

546.24126

227.4

[M+HCOO]-

608.24220

243.9

[M+CH3COO]-

622.25785

251.2

[M+Na-2H]-

584.21867

224.7

[M]+

563.24345

242.8

[M]-

563.24455

242.8

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

623940-39-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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