CID 386191

Nsc677813

Structural Information

Molecular Formula
C20H18N2O3
SMILES
CC1=C(C(=CC=C1)C2CN=NC23CC4=CC=CC=C4C3=O)C(=O)OC
InChI
InChI=1S/C20H18N2O3/c1-12-6-5-9-15(17(12)19(24)25-2)16-11-21-22-20(16)10-13-7-3-4-8-14(13)18(20)23/h3-9,16H,10-11H2,1-2H3
InChIKey
QEHJPHRIKSKLAL-UHFFFAOYSA-N
Compound name
methyl 2-methyl-6-(3-oxospiro[1H-indene-2,5'-3,4-dihydropyrazole]-4'-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

334.13174 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13902 179.5
[M+Na]+ 357.12096 189.1
[M-H]- 333.12446 187.7
[M+NH4]+ 352.16556 197.4
[M+K]+ 373.09490 184.2
[M+H-H2O]+ 317.12900 171.1
[M+HCOO]- 379.12994 199.0
[M+CH3COO]- 393.14559 191.0
[M+Na-2H]- 355.10641 179.5
[M]+ 334.13119 181.4
[M]- 334.13229 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.