CID 3074607

2h-1-benzopyran-2-one, 3-(6-((4-methoxyphenyl)amino)-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazol-3-yl)-

Structural Information

Molecular Formula
C19H13N5O3S
SMILES
COC1=CC=C(C=C1)NC2=NN3C(=NN=C3S2)C4=CC5=CC=CC=C5OC4=O
InChI
InChI=1S/C19H13N5O3S/c1-26-13-8-6-12(7-9-13)20-18-23-24-16(21-22-19(24)28-18)14-10-11-4-2-3-5-15(11)27-17(14)25/h2-10H,1H3,(H,20,23)
InChIKey
XZPSUOCJHQGSEJ-UHFFFAOYSA-N
Compound name
3-[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.0739 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08118 187.0
[M+Na]+ 414.06312 201.7
[M-H]- 390.06662 197.3
[M+NH4]+ 409.10772 198.2
[M+K]+ 430.03706 196.2
[M+H-H2O]+ 374.07116 178.6
[M+HCOO]- 436.07210 206.0
[M+CH3COO]- 450.08775 199.2
[M+Na-2H]- 412.04857 191.3
[M]+ 391.07335 197.2
[M]- 391.07445 197.2
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.