PubChemLite - 623939-77-5 (C25H22FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC=C)C4=CC=CC=C4)F

InChI

InChI=1S/C25H22FN3O2S2/c1-3-12-28-24(30)22(33-25(28)32)15-18-16-29(19-8-6-5-7-9-19)27-23(18)17-10-11-21(20(26)14-17)31-13-4-2/h3,5-11,14-16H,1,4,12-13H2,2H3/b22-15-

InChIKey

XBEZRRGNWTTYNH-JCMHNJIXSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-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]+	480.12102	214.5
[M+Na]+	502.10296	225.2
[M-H]-	478.10646	223.1
[M+NH4]+	497.14756	223.6
[M+K]+	518.07690	215.2
[M+H-H2O]+	462.11100	205.6
[M+HCOO]-	524.11194	223.4
[M+CH3COO]-	538.12759	222.7
[M+Na-2H]-	500.08841	204.7
[M]+	479.11319	218.3
[M]-	479.11429	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.12102

214.5

[M+Na]+

502.10296

225.2

[M-H]-

478.10646

223.1

[M+NH4]+

497.14756

223.6

[M+K]+

518.07690

215.2

[M+H-H2O]+

462.11100

205.6

[M+HCOO]-

524.11194

223.4

[M+CH3COO]-

538.12759

222.7

[M+Na-2H]-

500.08841

204.7

[M]+

479.11319

218.3

[M]-

479.11429

218.3

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

623939-77-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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