CID 5713332

(2e)-3-(adamantan-1-yl)but-2-enoic acid

Structural Information

Molecular Formula
C14H20O2
SMILES
C/C(=C\C(=O)O)/C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C14H20O2/c1-9(2-13(15)16)14-6-10-3-11(7-14)5-12(4-10)8-14/h2,10-12H,3-8H2,1H3,(H,15,16)/b9-2+
InChIKey
WAUDIYIPJOHERP-XNWCZRBMSA-N
Compound name
(E)-3-(1-adamantyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

220.14633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 155.0
[M+Na]+ 243.13555 156.0
[M-H]- 219.13905 148.7
[M+NH4]+ 238.18015 179.3
[M+K]+ 259.10949 152.5
[M+H-H2O]+ 203.14359 149.7
[M+HCOO]- 265.14453 158.8
[M+CH3COO]- 279.16018 162.5
[M+Na-2H]- 241.12100 162.7
[M]+ 220.14578 153.4
[M]- 220.14688 153.4
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

No patent data available for this compound.