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 185.4
[M+Na]+ 401.08902 194.7
[M-H]- 377.09252 187.4
[M+NH4]+ 396.13362 194.9
[M+K]+ 417.06296 190.9
[M+H-H2O]+ 361.09706 176.8
[M+HCOO]- 423.09800 196.7
[M+CH3COO]- 437.11365 214.5
[M+Na-2H]- 399.07447 184.7
[M]+ 378.09925 193.6
[M]- 378.10035 193.6
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.