PubChemLite - 618079-93-9 (C26H23N5O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=C(N(N(C4=O)C5=CC=CC=C5)C)C)/SC1=S

InChI

InChI=1S/C26H23N5O4S2/c1-4-29-25(35)22(37-26(29)36)20-17-12-8-9-13-18(17)30(23(20)33)14-19(32)27-21-15(2)28(3)31(24(21)34)16-10-6-5-7-11-16/h5-13H,4,14H2,1-3H3,(H,27,32)/b22-20-

InChIKey

GFPSDYBARKWRIJ-XDOYNYLZSA-N

Compound name

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide

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]+	534.12642	229.4
[M+Na]+	556.10836	240.1
[M-H]-	532.11186	240.5
[M+NH4]+	551.15296	237.6
[M+K]+	572.08230	232.4
[M+H-H2O]+	516.11640	224.2
[M+HCOO]-	578.11734	237.6
[M+CH3COO]-	592.13299	237.1
[M+Na-2H]-	554.09381	218.6
[M]+	533.11859	235.3
[M]-	533.11969	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.12642

229.4

[M+Na]+

556.10836

240.1

[M-H]-

532.11186

240.5

[M+NH4]+

551.15296

237.6

[M+K]+

572.08230

232.4

[M+H-H2O]+

516.11640

224.2

[M+HCOO]-

578.11734

237.6

[M+CH3COO]-

592.13299

237.1

[M+Na-2H]-

554.09381

218.6

[M]+

533.11859

235.3

[M]-

533.11969

235.3

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

618079-93-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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