CID 64358

Brn 2769356

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC12CC3CC(C1)CC(C3)(C2)C(=O)NC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C19H23NO3/c1-18-7-12-6-13(8-18)10-19(9-12,11-18)17(23)20-15-5-3-2-4-14(15)16(21)22/h2-5,12-13H,6-11H2,1H3,(H,20,23)(H,21,22)
InChIKey
QKDPNEKQTPDOSD-UHFFFAOYSA-N
Compound name
2-[(3-methyladamantane-1-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1678 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 173.3
[M+Na]+ 336.157018 174.5
[M-H]- 312.160524 169.9
[M+NH4]+ 331.201623 195.1
[M+K]+ 352.130958 170.5
[M+H-H2O]+ 296.165060 165.4
[M+HCOO]- 358.166001 177.8
[M+CH3COO]- 372.181651 179.8
[M+Na-2H]- 334.142466 182.1
[M]+ 313.16725142 172.6
[M]- 313.16834858 172.6
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.