CID 3060189

Brn 5354410

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₅S

SMILES

CCOC1=C(C=C(C=C1OC)C2=NC(=NN2)SCC(=O)O)OC

InChI

InChI=1S/C14H17N3O5S/c1-4-22-12-9(20-2)5-8(6-10(12)21-3)13-15-14(17-16-13)23-7-11(18)19/h5-6H,4,7H2,1-3H3,(H,18,19)(H,15,16,17)

InChIKey

NCYAWNXRJHWFFO-UHFFFAOYSA-N

Compound name

2-[[5-(4-ethoxy-3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.0889 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	340.096176	175.1
[M+Na]+	362.078118	183.7
[M-H]-	338.081624	176.2
[M+NH4]+	357.122723	185.9
[M+K]+	378.052058	179.8
[M+H-H2O]+	322.086160	167.0
[M+HCOO]-	384.087101	188.5
[M+CH3COO]-	398.102751	204.0
[M+Na-2H]-	360.063566	173.3
[M]+	339.08835142	182.3
[M]-	339.08944858	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.