PubChemLite - 623935-77-3 (C24H23N3O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H23N3O3S2/c1-15(2)27-23(28)21(32-24(27)31)13-17-14-26(18-8-6-5-7-9-18)25-22(17)16-10-11-19(29-3)20(12-16)30-4/h5-15H,1-4H3/b21-13-

InChIKey

UEFFLTOZKUBBAH-BKUYFWCQSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-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]+	466.12535	211.3
[M+Na]+	488.10729	221.3
[M-H]-	464.11079	221.6
[M+NH4]+	483.15189	220.8
[M+K]+	504.08123	213.8
[M+H-H2O]+	448.11533	203.7
[M+HCOO]-	510.11627	220.5
[M+CH3COO]-	524.13192	220.1
[M+Na-2H]-	486.09274	202.1
[M]+	465.11752	217.1
[M]-	465.11862	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.12535

211.3

[M+Na]+

488.10729

221.3

[M-H]-

464.11079

221.6

[M+NH4]+

483.15189

220.8

[M+K]+

504.08123

213.8

[M+H-H2O]+

448.11533

203.7

[M+HCOO]-

510.11627

220.5

[M+CH3COO]-

524.13192

220.1

[M+Na-2H]-

486.09274

202.1

[M]+

465.11752

217.1

[M]-

465.11862

217.1

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

623935-77-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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