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]+ 341.08592 173.7
[M+Na]+ 363.06786 179.9
[M-H]- 339.07136 181.1
[M+NH4]+ 358.11246 189.6
[M+K]+ 379.04180 168.6
[M+H-H2O]+ 323.07590 171.1
[M+HCOO]- 385.07684 190.6
[M+CH3COO]- 399.09249 212.4
[M+Na-2H]- 361.05331 174.1
[M]+ 340.07809 187.0
[M]- 340.07919 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