CID 62121999

1458015-80-9

Structural Information

Molecular Formula
C14H17NO2
SMILES
CC1=C(C=CC(=C1)C(=O)O)N2CC3CCC2C3
InChI
InChI=1S/C14H17NO2/c1-9-6-11(14(16)17)3-5-13(9)15-8-10-2-4-12(15)7-10/h3,5-6,10,12H,2,4,7-8H2,1H3,(H,16,17)
InChIKey
UVGQPAOIXKWNAX-UHFFFAOYSA-N
Compound name
4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.12593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 153.9
[M+Na]+ 254.11515 161.1
[M-H]- 230.11865 157.6
[M+NH4]+ 249.15975 175.1
[M+K]+ 270.08909 157.5
[M+H-H2O]+ 214.12319 148.2
[M+HCOO]- 276.12413 171.9
[M+CH3COO]- 290.13978 165.9
[M+Na-2H]- 252.10060 153.9
[M]+ 231.12538 152.4
[M]- 231.12648 152.4
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

No patent data available for this compound.