PubChemLite - Einecs 275-827-5 (C19H27N5O4S3)

Structural Information

Molecular Formula

SMILES

CCSC1=NN=C(S1)N=NC2=CC3=C(C=C2C)N(C(CC3C)(C)C)CCOS(=O)(=O)O

InChI

InChI=1S/C19H27N5O4S3/c1-6-29-18-23-22-17(30-18)21-20-15-10-14-13(3)11-19(4,5)24(16(14)9-12(15)2)7-8-28-31(25,26)27/h9-10,13H,6-8,11H2,1-5H3,(H,25,26,27)

InChIKey

XKKJHDMSHDMGHP-UHFFFAOYSA-N

Compound name

2-[6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethyl hydrogen sulfate

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]+	486.12981	206.6
[M+Na]+	508.11175	214.6
[M-H]-	484.11525	209.6
[M+NH4]+	503.15635	216.1
[M+K]+	524.08569	207.7
[M+H-H2O]+	468.11979	200.3
[M+HCOO]-	530.12073	210.2
[M+CH3COO]-	544.13638	239.2
[M+Na-2H]-	506.09720	209.5
[M]+	485.12198	214.2
[M]-	485.12308	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.12981

206.6

[M+Na]+

508.11175

214.6

[M-H]-

484.11525

209.6

[M+NH4]+

503.15635

216.1

[M+K]+

524.08569

207.7

[M+H-H2O]+

468.11979

200.3

[M+HCOO]-

530.12073

210.2

[M+CH3COO]-

544.13638

239.2

[M+Na-2H]-

506.09720

209.5

[M]+

485.12198

214.2

[M]-

485.12308

214.2

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

Einecs 275-827-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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