PubChemLite - 68133-61-9 (C18H18N2O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C(=C2)C)C)OC1=CC=C3C(=O)N(C(=S)S3)CC(=O)O

InChI

InChI=1S/C18H18N2O4S2/c1-4-19-12-7-10(2)11(3)8-13(12)24-15(19)6-5-14-17(23)20(9-16(21)22)18(25)26-14/h5-8H,4,9H2,1-3H3,(H,21,22)

InChIKey

RFQLJIPQTMAKQX-UHFFFAOYSA-N

Compound name

2-[5-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	391.07808	191.3
[M+Na]+	413.06002	201.3
[M-H]-	389.06352	196.3
[M+NH4]+	408.10462	204.7
[M+K]+	429.03396	195.4
[M+H-H2O]+	373.06806	187.5
[M+HCOO]-	435.06900	197.3
[M+CH3COO]-	449.08465	216.2
[M+Na-2H]-	411.04547	183.6
[M]+	390.07025	196.0
[M]-	390.07135	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.07808

191.3

[M+Na]+

413.06002

201.3

[M-H]-

389.06352

196.3

[M+NH4]+

408.10462

204.7

[M+K]+

429.03396

195.4

[M+H-H2O]+

373.06806

187.5

[M+HCOO]-

435.06900

197.3

[M+CH3COO]-

449.08465

216.2

[M+Na-2H]-

411.04547

183.6

[M]+

390.07025

196.0

[M]-

390.07135

196.0

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

68133-61-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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