CID 56978620

Methyl 2,2-dimethyl-3-oxo-2,3-dihydro-1h-indene-1-carboxylate

Structural Information

Molecular Formula
C13H14O3
SMILES
CC1(C(C2=CC=CC=C2C1=O)C(=O)OC)C
InChI
InChI=1S/C13H14O3/c1-13(2)10(12(15)16-3)8-6-4-5-7-9(8)11(13)14/h4-7,10H,1-3H3
InChIKey
RPMBVQRHROMPEA-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

218.0943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 145.5
[M+Na]+ 241.08352 155.6
[M-H]- 217.08702 150.9
[M+NH4]+ 236.12812 169.5
[M+K]+ 257.05746 153.3
[M+H-H2O]+ 201.09156 141.3
[M+HCOO]- 263.09250 168.1
[M+CH3COO]- 277.10815 188.7
[M+Na-2H]- 239.06897 149.6
[M]+ 218.09375 148.7
[M]- 218.09485 148.7
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

patents stripe