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]+ 314.17508 171.1
[M+Na]+ 336.15702 170.9
[M-H]- 312.16052 167.3
[M+NH4]+ 331.20162 190.9
[M+K]+ 352.13096 167.1
[M+H-H2O]+ 296.16506 163.5
[M+HCOO]- 358.16600 175.7
[M+CH3COO]- 372.18165 177.2
[M+Na-2H]- 334.14247 179.2
[M]+ 313.16725 169.9
[M]- 313.16835 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.