CID 210098

Butyl 4-(3-oxo-2,3-dihydro-1h-indazol-1-yl)benzoate

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C18H18N2O3/c1-2-3-12-23-18(22)13-8-10-14(11-9-13)20-16-7-5-4-6-15(16)17(21)19-20/h4-11H,2-3,12H2,1H3,(H,19,21)
InChIKey
WSZNWXBQIWOIHW-UHFFFAOYSA-N
Compound name
butyl 4-(3-oxo-2H-indazol-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 172.3
[M+Na]+ 333.12096 186.7
[M+NH4]+ 328.16556 178.9
[M+K]+ 349.09490 181.2
[M-H]- 309.12446 174.5
[M+Na-2H]- 331.10641 179.1
[M]+ 310.13119 174.9
[M]- 310.13229 174.9
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.