CID 3079871

126598-30-9

Structural Information

Molecular Formula
C15H16N4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(CS3)CC(=O)O
InChI
InChI=1S/C15H16N4O5S/c1-22-10-4-8(5-11(23-2)13(10)24-3)14-16-17-15-19(14)18-9(7-25-15)6-12(20)21/h4-5H,6-7H2,1-3H3,(H,20,21)
InChIKey
GPAAEEJPAGNGKP-UHFFFAOYSA-N
Compound name
2-[3-(3,4,5-trimethoxyphenyl)-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

364.08414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.