CID 3076546

131924-47-5

Structural Information

Molecular Formula
C13H11N3O2
SMILES
CC1=CC2=C(C=C1)OC(=CC2=O)C3=CN(N=N3)C
InChI
InChI=1S/C13H11N3O2/c1-8-3-4-12-9(5-8)11(17)6-13(18-12)10-7-16(2)15-14-10/h3-7H,1-2H3
InChIKey
SYIMKIJSJZYNES-UHFFFAOYSA-N
Compound name
6-methyl-2-(1-methyltriazol-4-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08513 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09241 151.7
[M+Na]+ 264.07435 165.3
[M-H]- 240.07785 157.7
[M+NH4]+ 259.11895 167.4
[M+K]+ 280.04829 161.6
[M+H-H2O]+ 224.08239 143.0
[M+HCOO]- 286.08333 174.0
[M+CH3COO]- 300.09898 165.8
[M+Na-2H]- 262.05980 158.8
[M]+ 241.08458 157.2
[M]- 241.08568 157.2
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.