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]+ 314.17508 173.3
[M+Na]+ 336.15702 174.5
[M-H]- 312.16052 169.9
[M+NH4]+ 331.20162 195.1
[M+K]+ 352.13096 170.5
[M+H-H2O]+ 296.16506 165.4
[M+HCOO]- 358.16600 177.8
[M+CH3COO]- 372.18165 179.8
[M+Na-2H]- 334.14247 182.1
[M]+ 313.16725 172.6
[M]- 313.16835 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.