PubChemLite - Ltv-1 (C26H20N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(C=C3)OCC4=CC(=CC=C4)C(=O)O)/C(=O)NC2=S

InChI

InChI=1S/C26H20N2O5S/c1-16-5-2-3-8-22(16)28-24(30)21(23(29)27-26(28)34)14-17-9-11-20(12-10-17)33-15-18-6-4-7-19(13-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,34)/b21-14+

InChIKey

DSYDHTCEVHUCPE-KGENOOAVSA-N

Compound name

3-[[4-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

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]+	473.11656	212.9
[M+Na]+	495.09850	219.1
[M-H]-	471.10200	219.9
[M+NH4]+	490.14310	216.3
[M+K]+	511.07244	210.5
[M+H-H2O]+	455.10654	201.7
[M+HCOO]-	517.10748	221.5
[M+CH3COO]-	531.12313	231.3
[M+Na-2H]-	493.08395	208.4
[M]+	472.10873	211.6
[M]-	472.10983	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.11656

212.9

[M+Na]+

495.09850

219.1

[M-H]-

471.10200

219.9

[M+NH4]+

490.14310

216.3

[M+K]+

511.07244

210.5

[M+H-H2O]+

455.10654

201.7

[M+HCOO]-

517.10748

221.5

[M+CH3COO]-

531.12313

231.3

[M+Na-2H]-

493.08395

208.4

[M]+

472.10873

211.6

[M]-

472.10983

211.6

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

Ltv-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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