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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10708 187.8
[M+Na]+ 401.08902 199.4
[M+NH4]+ 396.13362 192.3
[M+K]+ 417.06296 194.9
[M-H]- 377.09252 187.7
[M+Na-2H]- 399.07447 190.6
[M]+ 378.09925 189.6
[M]- 378.10035 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.