CID 385688

Nsc677034

Structural Information

Molecular Formula
C21H20N2O3
SMILES
CC1=C2CC3(C(CN=N3)C4=CC=CC(=C4C(=O)OC)C)C(=O)C2=CC=C1
InChI
InChI=1S/C21H20N2O3/c1-12-6-4-8-14-16(12)10-21(19(14)24)17(11-22-23-21)15-9-5-7-13(2)18(15)20(25)26-3/h4-9,17H,10-11H2,1-3H3
InChIKey
DASKQNHFZMISBD-UHFFFAOYSA-N
Compound name
methyl 2-methyl-6-(7-methyl-3-oxospiro[1H-indene-2,5'-3,4-dihydropyrazole]-4'-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1474 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.154676 183.6
[M+Na]+ 371.136618 193.7
[M-H]- 347.140124 192.1
[M+NH4]+ 366.181223 201.3
[M+K]+ 387.110558 188.6
[M+H-H2O]+ 331.144660 175.4
[M+HCOO]- 393.145601 202.7
[M+CH3COO]- 407.161251 195.1
[M+Na-2H]- 369.122066 182.5
[M]+ 348.14685142 186.3
[M]- 348.14794858 186.3
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.