CID 3088856

Brn 4191133

Structural Information

Molecular Formula
C12H9N3O2
SMILES
CN1C(=CN=N1)C2=CC(=O)C3=CC=CC=C3O2
InChI
InChI=1S/C12H9N3O2/c1-15-9(7-13-14-15)12-6-10(16)8-4-2-3-5-11(8)17-12/h2-7H,1H3
InChIKey
SFXGOLVNJYXFLH-UHFFFAOYSA-N
Compound name
2-(3-methyltriazol-4-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 146.5
[M+Na]+ 250.05869 159.6
[M-H]- 226.06219 152.3
[M+NH4]+ 245.10329 162.5
[M+K]+ 266.03263 156.2
[M+H-H2O]+ 210.06673 137.8
[M+HCOO]- 272.06767 169.2
[M+CH3COO]- 286.08332 160.7
[M+Na-2H]- 248.04414 155.0
[M]+ 227.06892 151.3
[M]- 227.07002 151.3
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.