CID 4962855

4-[(adamantan-1-ylformamido)methyl]benzoic acid

Structural Information

Molecular Formula
C19H23NO3
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C19H23NO3/c21-17(22)16-3-1-12(2-4-16)11-20-18(23)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H,20,23)(H,21,22)
InChIKey
MWRRKIOCVXHVSL-UHFFFAOYSA-N
Compound name
4-[(adamantane-1-carbonylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

313.1678 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 171.1
[M+Na]+ 336.157018 170.9
[M-H]- 312.160524 167.3
[M+NH4]+ 331.201623 190.9
[M+K]+ 352.130958 167.1
[M+H-H2O]+ 296.165060 163.5
[M+HCOO]- 358.166001 175.7
[M+CH3COO]- 372.181651 177.2
[M+Na-2H]- 334.142466 179.2
[M]+ 313.16725142 169.9
[M]- 313.16834858 169.9
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.