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]+ 339.156376 182.2
[M+Na]+ 361.138318 195.4
[M-H]- 337.141824 187.9
[M+NH4]+ 356.182923 191.3
[M+K]+ 377.112258 189.9
[M+H-H2O]+ 321.146360 171.2
[M+HCOO]- 383.147301 199.2
[M+CH3COO]- 397.162951 193.1
[M+Na-2H]- 359.123766 182.4
[M]+ 338.14855142 187.9
[M]- 338.14964858 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.