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]+ 221.153606 155.0
[M+Na]+ 243.135548 156.0
[M-H]- 219.139054 148.7
[M+NH4]+ 238.180153 179.3
[M+K]+ 259.109488 152.5
[M+H-H2O]+ 203.143590 149.7
[M+HCOO]- 265.144531 158.8
[M+CH3COO]- 279.160181 162.5
[M+Na-2H]- 241.120996 162.7
[M]+ 220.14578142 153.4
[M]- 220.14687858 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.