CID 135452561

67176-08-3

Structural Information

Molecular Formula
C14H13N5O3
SMILES
CCOC(=O)NC1=NN(C(=O)N1)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C14H13N5O3/c1-2-22-14(21)17-12-16-13(20)19(18-12)11-8-7-9-5-3-4-6-10(9)15-11/h3-8H,2H2,1H3,(H2,16,17,18,20,21)
InChIKey
BJDBLXKSFKVUTQ-UHFFFAOYSA-N
Compound name
ethyl N-(5-oxo-1-quinolin-2-yl-4H-1,2,4-triazol-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.10184 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10912 166.1
[M+Na]+ 322.09106 176.4
[M-H]- 298.09456 168.6
[M+NH4]+ 317.13566 177.7
[M+K]+ 338.06500 171.1
[M+H-H2O]+ 282.09910 156.2
[M+HCOO]- 344.10004 186.5
[M+CH3COO]- 358.11569 177.0
[M+Na-2H]- 320.07651 172.4
[M]+ 299.10129 168.9
[M]- 299.10239 168.9
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.