CID 39772

Brn 2888250

Structural Information

Molecular Formula
C19H22BrNO3
SMILES
C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)NC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C19H22BrNO3/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)10-16(22)21-15-4-2-1-3-14(15)17(23)24/h1-4,12-13H,5-11H2,(H,21,22)(H,23,24)
InChIKey
MASSBWMZDORVSO-UHFFFAOYSA-N
Compound name
2-[[2-(3-bromo-1-adamantyl)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.0783 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08558 184.6
[M+Na]+ 414.06752 187.8
[M-H]- 390.07102 183.5
[M+NH4]+ 409.11212 206.2
[M+K]+ 430.04146 177.3
[M+H-H2O]+ 374.07556 182.8
[M+HCOO]- 436.07650 187.5
[M+CH3COO]- 450.09215 192.0
[M+Na-2H]- 412.05297 193.4
[M]+ 391.07775 201.5
[M]- 391.07885 201.5
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.