CID 116991

71042-72-3

Structural Information

Molecular Formula
C13H16O2
SMILES
CCOC(=O)C1=C2CCCC2=C(C=C1)C
InChI
InChI=1S/C13H16O2/c1-3-15-13(14)12-8-7-9(2)10-5-4-6-11(10)12/h7-8H,3-6H2,1-2H3
InChIKey
ZZUHUGVNICWMQB-UHFFFAOYSA-N
Compound name
ethyl 7-methyl-2,3-dihydro-1H-indene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

204.11504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 145.8
[M+Na]+ 227.104258 153.8
[M-H]- 203.107764 150.4
[M+NH4]+ 222.148863 168.2
[M+K]+ 243.078198 151.3
[M+H-H2O]+ 187.112300 140.5
[M+HCOO]- 249.113241 167.9
[M+CH3COO]- 263.128891 186.7
[M+Na-2H]- 225.089706 149.0
[M]+ 204.11449142 147.5
[M]- 204.11558858 147.5
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