PubChemLite - 618072-91-6 (C23H21N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)C(C)C)/C2=O

InChI

InChI=1S/C23H21N3O3S2/c1-13(2)26-22(29)20(31-23(26)30)19-15-9-5-7-11-17(15)25(21(19)28)12-18(27)24-16-10-6-4-8-14(16)3/h4-11,13H,12H2,1-3H3,(H,24,27)/b20-19-

InChIKey

IKIULHJXBXKYIN-VXPUYCOJSA-N

Compound name

N-(2-methylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-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]+	452.10973	208.4
[M+Na]+	474.09167	216.7
[M-H]-	450.09517	216.8
[M+NH4]+	469.13627	220.3
[M+K]+	490.06561	209.3
[M+H-H2O]+	434.09971	202.5
[M+HCOO]-	496.10065	216.0
[M+CH3COO]-	510.11630	216.6
[M+Na-2H]-	472.07712	200.5
[M]+	451.10190	211.2
[M]-	451.10300	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.10973

208.4

[M+Na]+

474.09167

216.7

[M-H]-

450.09517

216.8

[M+NH4]+

469.13627

220.3

[M+K]+

490.06561

209.3

[M+H-H2O]+

434.09971

202.5

[M+HCOO]-

496.10065

216.0

[M+CH3COO]-

510.11630

216.6

[M+Na-2H]-

472.07712

200.5

[M]+

451.10190

211.2

[M]-

451.10300

211.2

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

618072-91-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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