CID 3079872

126598-31-0

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₅S

SMILES

CCOC1=C(C=C(C=C1OC)C2=NN=C3N2N=C(CS3)CC(=O)O)OC

InChI

InChI=1S/C16H18N4O5S/c1-4-25-14-11(23-2)5-9(6-12(14)24-3)15-17-18-16-20(15)19-10(8-26-16)7-13(21)22/h5-6H,4,7-8H2,1-3H3,(H,21,22)

InChIKey

OJSYMJJNWGDHGK-UHFFFAOYSA-N

Compound name

2-[3-(4-ethoxy-3,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.0998 Da
Monoisotopic Mass: 1.9
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]+	379.107076	185.4
[M+Na]+	401.089018	194.7
[M-H]-	377.092524	187.4
[M+NH4]+	396.133623	194.9
[M+K]+	417.062958	190.9
[M+H-H2O]+	361.097060	176.8
[M+HCOO]-	423.098001	196.7
[M+CH3COO]-	437.113651	214.5
[M+Na-2H]-	399.074466	184.7
[M]+	378.09925142	193.6
[M]-	378.10034858	193.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.