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 171.9
[M+Na]+ 333.12096 181.4
[M-H]- 309.12446 176.3
[M+NH4]+ 328.16556 186.1
[M+K]+ 349.09490 175.7
[M+H-H2O]+ 293.12900 163.1
[M+HCOO]- 355.12994 192.7
[M+CH3COO]- 369.14559 202.4
[M+Na-2H]- 331.10641 175.4
[M]+ 310.13119 175.8
[M]- 310.13229 175.8
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.