CID 369522

Nsc641377

Structural Information

Molecular Formula
C14H14N4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2NC=C(S3)C(=O)O
InChI
InChI=1S/C14H14N4O5S/c1-21-8-4-7(5-9(22-2)11(8)23-3)12-16-17-14-18(12)15-6-10(24-14)13(19)20/h4-6,15H,1-3H3,(H,19,20)
InChIKey
HRYSWUAJRBJUIP-UHFFFAOYSA-N
Compound name
3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07576 177.0
[M+Na]+ 373.05770 186.8
[M-H]- 349.06120 178.1
[M+NH4]+ 368.10230 187.0
[M+K]+ 389.03164 182.6
[M+H-H2O]+ 333.06574 169.1
[M+HCOO]- 395.06668 187.5
[M+CH3COO]- 409.08233 206.6
[M+Na-2H]- 371.04315 176.9
[M]+ 350.06793 182.8
[M]- 350.06903 182.8
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.