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]+ 349.15468 183.6
[M+Na]+ 371.13662 193.7
[M-H]- 347.14012 192.1
[M+NH4]+ 366.18122 201.3
[M+K]+ 387.11056 188.6
[M+H-H2O]+ 331.14466 175.4
[M+HCOO]- 393.14560 202.7
[M+CH3COO]- 407.16125 195.1
[M+Na-2H]- 369.12207 182.5
[M]+ 348.14685 186.3
[M]- 348.14795 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.