CID 3043341

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

Structural Information

Molecular Formula
C16H23BrN2O2
SMILES
CCN(CC1=C(C(=CC(=C1)C(=O)O)Br)N)C2CCCCC2
InChI
InChI=1S/C16H23BrN2O2/c1-2-19(13-6-4-3-5-7-13)10-12-8-11(16(20)21)9-14(17)15(12)18/h8-9,13H,2-7,10,18H2,1H3,(H,20,21)
InChIKey
ZKNDQOZIXWLLJA-UHFFFAOYSA-N
Compound name
4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

354.0943 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10158 178.2
[M+Na]+ 377.08352 183.9
[M-H]- 353.08702 185.4
[M+NH4]+ 372.12812 193.5
[M+K]+ 393.05746 172.4
[M+H-H2O]+ 337.09156 175.4
[M+HCOO]- 399.09250 194.7
[M+CH3COO]- 413.10815 215.2
[M+Na-2H]- 375.06897 178.0
[M]+ 354.09375 191.8
[M]- 354.09485 191.8
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