CID 129289

6-chloro-5-(cyclopentylmethyl)-2,3-dihydro-1h-indene-1-carboxylic acid

Structural Information

Molecular Formula
C16H19ClO2
SMILES
C1CCC(C1)CC2=C(C=C3C(CCC3=C2)C(=O)O)Cl
InChI
InChI=1S/C16H19ClO2/c17-15-9-14-11(5-6-13(14)16(18)19)8-12(15)7-10-3-1-2-4-10/h8-10,13H,1-7H2,(H,18,19)
InChIKey
SKYWJQHJFLDKCI-UHFFFAOYSA-N
Compound name
6-chloro-5-(cyclopentylmethyl)-2,3-dihydro-1H-indene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

278.10736 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11464 167.9
[M+Na]+ 301.09658 174.8
[M-H]- 277.10008 173.8
[M+NH4]+ 296.14118 188.6
[M+K]+ 317.07052 168.8
[M+H-H2O]+ 261.10462 163.0
[M+HCOO]- 323.10556 182.0
[M+CH3COO]- 337.12121 195.5
[M+Na-2H]- 299.08203 165.3
[M]+ 278.10681 166.6
[M]- 278.10791 166.6
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

patents stripe