CID 3079875

126598-34-3

Structural Information

Molecular Formula

C₁₅H₁₆N₄O₅S

SMILES

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

InChI

InChI=1S/C15H16N4O5S/c1-4-24-12-10(22-2)5-8(6-11(12)23-3)13-16-17-15-19(13)18-9(7-25-15)14(20)21/h5-6H,4,7H2,1-3H3,(H,20,21)

InChIKey

WXXQSZVSRGXIJN-UHFFFAOYSA-N

Compound name

3-(4-ethoxy-3,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.08414 Da
Monoisotopic Mass: 1.8
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]+	365.091416	181.3
[M+Na]+	387.073358	191.0
[M-H]-	363.076864	183.4
[M+NH4]+	382.117963	191.3
[M+K]+	403.047298	187.4
[M+H-H2O]+	347.081400	172.8
[M+HCOO]-	409.082341	192.9
[M+CH3COO]-	423.097991	211.6
[M+Na-2H]-	385.058806	181.0
[M]+	364.08359142	189.1
[M]-	364.08468858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.