CID 629534

72749-75-8

Structural Information

Molecular Formula
C17H17N6O2
SMILES
CCC1=NN(N=C1C)C2=CC3=C(C=C2)C=C(C(=O)O3)N4C=[N+](C=N4)C
InChI
InChI=1S/C17H17N6O2/c1-4-14-11(2)19-23(20-14)13-6-5-12-7-15(17(24)25-16(12)8-13)22-10-21(3)9-18-22/h5-10H,4H2,1-3H3/q+1
InChIKey
HEECIXHOBIKARZ-UHFFFAOYSA-N
Compound name
7-(4-ethyl-5-methyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

337.1413 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14858 175.8
[M+Na]+ 360.13052 195.0
[M+NH4]+ 355.17512 182.3
[M+K]+ 376.10446 193.1
[M-H]- 336.13402 181.4
[M+Na-2H]- 358.11597 184.4
[M]+ 337.14075 180.6
[M]- 337.14185 180.6
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

patents stripe