CID 3855143

(3-ethyl-1-adamantyl)acetic acid

Structural Information

Molecular Formula
C14H22O2
SMILES
CCC12CC3CC(C1)CC(C3)(C2)CC(=O)O
InChI
InChI=1S/C14H22O2/c1-2-13-4-10-3-11(5-13)7-14(6-10,9-13)8-12(15)16/h10-11H,2-9H2,1H3,(H,15,16)
InChIKey
MRQRQHRHPXENRD-UHFFFAOYSA-N
Compound name
2-(3-ethyl-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

222.16199 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 157.5
[M+Na]+ 245.15121 159.7
[M-H]- 221.15471 151.4
[M+NH4]+ 240.19581 183.7
[M+K]+ 261.12515 156.0
[M+H-H2O]+ 205.15925 151.5
[M+HCOO]- 267.16019 161.9
[M+CH3COO]- 281.17584 165.3
[M+Na-2H]- 243.13666 166.9
[M]+ 222.16144 157.5
[M]- 222.16254 157.5
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