CID 161640

Einecs 249-749-7

Structural Information

Molecular Formula
C17H18N6O2
SMILES
CCC1=NN(N=C1C)C2=CC3=C(C=C2)C=C(C(=O)O3)N4CN(C=N4)C
InChI
InChI=1S/C17H18N6O2/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/h5-9H,4,10H2,1-3H3
InChIKey
ULSSDNIOQNAAJI-UHFFFAOYSA-N
Compound name
7-(4-ethyl-5-methyltriazol-2-yl)-3-(4-methyl-3H-1,2,4-triazol-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

338.1491 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15638 182.2
[M+Na]+ 361.13832 195.4
[M-H]- 337.14182 187.9
[M+NH4]+ 356.18292 191.3
[M+K]+ 377.11226 189.9
[M+H-H2O]+ 321.14636 171.2
[M+HCOO]- 383.14730 199.2
[M+CH3COO]- 397.16295 193.1
[M+Na-2H]- 359.12377 182.4
[M]+ 338.14855 187.9
[M]- 338.14965 187.9
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.