PubChemLite - 623936-11-8 (C27H20FN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)C5=CC=CC=C5)F

InChI

InChI=1S/C27H20FN3OS2/c1-18-12-13-20(14-23(18)28)25-21(17-31(29-25)22-10-6-3-7-11-22)15-24-26(32)30(27(33)34-24)16-19-8-4-2-5-9-19/h2-15,17H,16H2,1H3/b24-15-

InChIKey

SFGYCLWTSBZHDZ-IWIPYMOSSA-N

Compound name

(5Z)-3-benzyl-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]+	486.11046	216.4
[M+Na]+	508.09240	228.0
[M-H]-	484.09590	228.3
[M+NH4]+	503.13700	225.0
[M+K]+	524.06634	217.2
[M+H-H2O]+	468.10044	206.9
[M+HCOO]-	530.10138	225.8
[M+CH3COO]-	544.11703	224.8
[M+Na-2H]-	506.07785	207.4
[M]+	485.10263	217.8
[M]-	485.10373	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.11046

216.4

[M+Na]+

508.09240

228.0

[M-H]-

484.09590

228.3

[M+NH4]+

503.13700

225.0

[M+K]+

524.06634

217.2

[M+H-H2O]+

468.10044

206.9

[M+HCOO]-

530.10138

225.8

[M+CH3COO]-

544.11703

224.8

[M+Na-2H]-

506.07785

207.4

[M]+

485.10263

217.8

[M]-

485.10373

217.8

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

623936-11-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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