CID 64362

Brn 2905707

Structural Information

Molecular Formula
C20H24BrNO3
SMILES
CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4=CC=CC=C4C(=O)O)CBr
InChI
InChI=1S/C20H24BrNO3/c1-18-6-13-7-19(9-18,12-21)11-20(8-13,10-18)17(25)22-15-5-3-2-4-14(15)16(23)24/h2-5,13H,6-12H2,1H3,(H,22,25)(H,23,24)
InChIKey
CYVIYFFJHIHWIR-UHFFFAOYSA-N
Compound name
2-[[3-(bromomethyl)-5-methyladamantane-1-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.09396 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10124 188.7
[M+Na]+ 428.08318 192.8
[M-H]- 404.08668 187.7
[M+NH4]+ 423.12778 211.6
[M+K]+ 444.05712 182.1
[M+H-H2O]+ 388.09122 186.6
[M+HCOO]- 450.09216 191.2
[M+CH3COO]- 464.10781 196.0
[M+Na-2H]- 426.06863 197.8
[M]+ 405.09341 206.4
[M]- 405.09451 206.4
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.