CID 3043345

Benzoic acid, 4-amino-3-bromo-5-((cyclohexylmethylamino)methyl)-, hydrochloride

Structural Information

Molecular Formula
C15H21BrN2O2
SMILES
CN(CC1=C(C(=CC(=C1)C(=O)O)Br)N)C2CCCCC2
InChI
InChI=1S/C15H21BrN2O2/c1-18(12-5-3-2-4-6-12)9-11-7-10(15(19)20)8-13(16)14(11)17/h7-8,12H,2-6,9,17H2,1H3,(H,19,20)
InChIKey
ZJMVCJABJWWINR-UHFFFAOYSA-N
Compound name
4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

340.07864 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.085916 173.7
[M+Na]+ 363.067858 179.9
[M-H]- 339.071364 181.1
[M+NH4]+ 358.112463 189.6
[M+K]+ 379.041798 168.6
[M+H-H2O]+ 323.075900 171.1
[M+HCOO]- 385.076841 190.6
[M+CH3COO]- 399.092491 212.4
[M+Na-2H]- 361.053306 174.1
[M]+ 340.07809142 187.0
[M]- 340.07918858 187.0
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

patents stripe