CID 136173160

3-[3-(2-amino-4-hydroxy-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]chromen-2-one

Structural Information

Molecular Formula
C18H11N5O3S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=NN4C(=NN=C4S3)C5=C(C=C(C=C5)O)N
InChI
InChI=1S/C18H11N5O3S/c19-13-8-10(24)5-6-11(13)15-20-21-18-23(15)22-16(27-18)12-7-9-3-1-2-4-14(9)26-17(12)25/h1-8,24H,19H2
InChIKey
VRRFKUILQKVNLR-UHFFFAOYSA-N
Compound name
3-[3-(2-amino-4-hydroxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.05826 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06554 183.9
[M+Na]+ 400.04748 199.5
[M-H]- 376.05098 193.1
[M+NH4]+ 395.09208 195.1
[M+K]+ 416.02142 193.1
[M+H-H2O]+ 360.05552 176.5
[M+HCOO]- 422.05646 201.2
[M+CH3COO]- 436.07211 196.0
[M+Na-2H]- 398.03293 186.9
[M]+ 377.05771 191.9
[M]- 377.05881 191.9
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.