PubChemLite - 99504-88-8 (C20H16N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)/N=C/C4=CC5=C(C=C4)OCO5)C

InChI

InChI=1S/C20H16N4O3S/c1-10-6-11(2)22-19-16(10)17-18(28-19)20(25)24(12(3)23-17)21-8-13-4-5-14-15(7-13)27-9-26-14/h4-8H,9H2,1-3H3/b21-8+

InChIKey

QHIJPRRKKFAACQ-ODCIPOBUSA-N

Compound name

5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-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]+	393.10158	193.2
[M+Na]+	415.08352	208.1
[M-H]-	391.08702	203.8
[M+NH4]+	410.12812	206.7
[M+K]+	431.05746	204.1
[M+H-H2O]+	375.09156	186.2
[M+HCOO]-	437.09250	209.4
[M+CH3COO]-	451.10815	205.5
[M+Na-2H]-	413.06897	194.7
[M]+	392.09375	204.2
[M]-	392.09485	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.10158

193.2

[M+Na]+

415.08352

208.1

[M-H]-

391.08702

203.8

[M+NH4]+

410.12812

206.7

[M+K]+

431.05746

204.1

[M+H-H2O]+

375.09156

186.2

[M+HCOO]-

437.09250

209.4

[M+CH3COO]-

451.10815

205.5

[M+Na-2H]-

413.06897

194.7

[M]+

392.09375

204.2

[M]-

392.09485

204.2

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

99504-88-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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