CID 3076543

131924-44-2

Structural Information

Molecular Formula
C12H8BrN3O2
SMILES
CN1C(=CN=N1)C2=CC(=O)C3=C(O2)C=CC(=C3)Br
InChI
InChI=1S/C12H8BrN3O2/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
WZGJPGXQGGVAEB-UHFFFAOYSA-N
Compound name
6-bromo-2-(3-methyltriazol-4-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.97998 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.98726 156.0
[M+Na]+ 327.96920 172.2
[M-H]- 303.97270 164.6
[M+NH4]+ 323.01380 173.0
[M+K]+ 343.94314 161.4
[M+H-H2O]+ 287.97724 154.6
[M+HCOO]- 349.97818 176.4
[M+CH3COO]- 363.99383 171.6
[M+Na-2H]- 325.95465 164.6
[M]+ 304.97943 179.6
[M]- 304.98053 179.6
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.