CID 3064535

Brn 5454044

Structural Information

Molecular Formula
C17H18N4O3
SMILES
CCC1=NC2=CC=CC=C2C(=O)N1C3=C(C=NN3C)C(=O)OCC
InChI
InChI=1S/C17H18N4O3/c1-4-14-19-13-9-7-6-8-11(13)16(22)21(14)15-12(10-18-20(15)3)17(23)24-5-2/h6-10H,4-5H2,1-3H3
InChIKey
JDNCODGUJTXTPI-UHFFFAOYSA-N
Compound name
ethyl 5-(2-ethyl-4-oxoquinazolin-3-yl)-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13788 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14516 177.0
[M+Na]+ 349.12710 189.0
[M-H]- 325.13060 180.9
[M+NH4]+ 344.17170 189.0
[M+K]+ 365.10104 183.9
[M+H-H2O]+ 309.13514 167.0
[M+HCOO]- 371.13608 196.7
[M+CH3COO]- 385.15173 210.0
[M+Na-2H]- 347.11255 179.7
[M]+ 326.13733 184.1
[M]- 326.13843 184.1
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.