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]+ 232.133206 153.9
[M+Na]+ 254.115148 161.1
[M-H]- 230.118654 157.6
[M+NH4]+ 249.159753 175.1
[M+K]+ 270.089088 157.5
[M+H-H2O]+ 214.123190 148.2
[M+HCOO]- 276.124131 171.9
[M+CH3COO]- 290.139781 165.9
[M+Na-2H]- 252.100596 153.9
[M]+ 231.12538142 152.4
[M]- 231.12647858 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.