CID 37791

3-phenyl-1-adamantanecarboxylic acid

Structural Information

Molecular Formula
C17H20O2
SMILES
C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)
InChIKey
APWLCUAAISKVPI-UHFFFAOYSA-N
Compound name
3-phenyladamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

81
Patents

256.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.15361 160.8
[M+Na]+ 279.13555 163.1
[M-H]- 255.13905 158.0
[M+NH4]+ 274.18015 185.2
[M+K]+ 295.10949 158.3
[M+H-H2O]+ 239.14359 152.4
[M+HCOO]- 301.14453 165.9
[M+CH3COO]- 315.16018 168.6
[M+Na-2H]- 277.12100 171.0
[M]+ 256.14578 159.4
[M]- 256.14688 159.4
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