PubChemLite - 623935-72-8 (C25H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H25N3O3S2/c1-16(2)14-27-24(29)22(33-25(27)32)13-18-15-28(19-8-6-5-7-9-19)26-23(18)17-10-11-20(30-3)21(12-17)31-4/h5-13,15-16H,14H2,1-4H3/b22-13-

InChIKey

LQDCUIVTUKKKJD-XKZIYDEJSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-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]+	480.14101	215.1
[M+Na]+	502.12295	224.7
[M-H]-	478.12645	225.3
[M+NH4]+	497.16755	224.1
[M+K]+	518.09689	217.0
[M+H-H2O]+	462.13099	207.4
[M+HCOO]-	524.13193	224.0
[M+CH3COO]-	538.14758	223.5
[M+Na-2H]-	500.10840	205.6
[M]+	479.13318	221.3
[M]-	479.13428	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14101

215.1

[M+Na]+

502.12295

224.7

[M-H]-

478.12645

225.3

[M+NH4]+

497.16755

224.1

[M+K]+

518.09689

217.0

[M+H-H2O]+

462.13099

207.4

[M+HCOO]-

524.13193

224.0

[M+CH3COO]-

538.14758

223.5

[M+Na-2H]-

500.10840

205.6

[M]+

479.13318

221.3

[M]-

479.13428

221.3

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

623935-72-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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