CID 3076540

Brn 4195901

Structural Information

Molecular Formula
C12H8FN3O2
SMILES
CN1C(=CN=N1)C2=CC(=O)C3=C(O2)C=CC(=C3)F
InChI
InChI=1S/C12H8FN3O2/c1-16-9(6-14-15-16)12-5-10(17)8-4-7(13)2-3-11(8)18-12/h2-6H,1H3
InChIKey
DGZMCWQXTWUGSX-UHFFFAOYSA-N
Compound name
6-fluoro-2-(3-methyltriazol-4-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.06006 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06734 149.8
[M+Na]+ 268.04928 163.8
[M-H]- 244.05278 154.6
[M+NH4]+ 263.09388 165.2
[M+K]+ 284.02322 159.9
[M+H-H2O]+ 228.05732 140.3
[M+HCOO]- 290.05826 171.4
[M+CH3COO]- 304.07391 163.7
[M+Na-2H]- 266.03473 156.9
[M]+ 245.05951 154.0
[M]- 245.06061 154.0
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.