CID 2842562

25220-07-9

Structural Information

Molecular Formula
C12H16O2
SMILES
C1C2CC3CC1CC(C2)C3=CC(=O)O
InChI
InChI=1S/C12H16O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-10H,1-5H2,(H,13,14)
InChIKey
WBWYSPVZLQQIAX-UHFFFAOYSA-N
Compound name
2-(2-adamantylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

192.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.0
[M+Na]+ 215.10426 145.0
[M-H]- 191.10776 137.3
[M+NH4]+ 210.14886 166.9
[M+K]+ 231.07820 141.7
[M+H-H2O]+ 175.11230 138.4
[M+HCOO]- 237.11324 148.8
[M+CH3COO]- 251.12889 151.7
[M+Na-2H]- 213.08971 151.8
[M]+ 192.11449 141.6
[M]- 192.11559 141.6
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