CID 618585

Oprea1_313037

Structural Information

Molecular Formula
C17H24O2
SMILES
CC1(CCC2=C(C=C(C=C21)C(C)(C)C)CC(=O)O)C
InChI
InChI=1S/C17H24O2/c1-16(2,3)12-8-11(9-15(18)19)13-6-7-17(4,5)14(13)10-12/h8,10H,6-7,9H2,1-5H3,(H,18,19)
InChIKey
ALWWZVIRTJZHPG-UHFFFAOYSA-N
Compound name
2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

260.17764 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18492 162.8
[M+Na]+ 283.16686 170.9
[M-H]- 259.17036 166.3
[M+NH4]+ 278.21146 184.6
[M+K]+ 299.14080 167.3
[M+H-H2O]+ 243.17490 159.0
[M+HCOO]- 305.17584 180.4
[M+CH3COO]- 319.19149 197.3
[M+Na-2H]- 281.15231 165.1
[M]+ 260.17709 164.3
[M]- 260.17819 164.3
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