CID 6455393

35896-35-6

Structural Information

Molecular Formula
C12H20O2
SMILES
CC1(C2CCC(C2)C1CCC(=O)O)C
InChI
InChI=1S/C12H20O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKey
PECZKENMPPVTAH-UHFFFAOYSA-N
Compound name
3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

196.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 148.7
[M+Na]+ 219.135548 155.7
[M-H]- 195.139054 150.2
[M+NH4]+ 214.180153 174.8
[M+K]+ 235.109488 153.0
[M+H-H2O]+ 179.143590 145.7
[M+HCOO]- 241.144531 167.0
[M+CH3COO]- 255.160181 183.8
[M+Na-2H]- 217.120996 149.9
[M]+ 196.14578142 148.2
[M]- 196.14687858 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe