CID 171615

Ethyl 4-amino-3-bromo-5-((diethylamino)methyl)benzoate hydrochloride

Structural Information

Molecular Formula
C14H21BrN2O2
SMILES
CCN(CC)CC1=C(C(=CC(=C1)C(=O)OCC)Br)N
InChI
InChI=1S/C14H21BrN2O2/c1-4-17(5-2)9-11-7-10(14(18)19-6-3)8-12(15)13(11)16/h7-8H,4-6,9,16H2,1-3H3
InChIKey
NSPDFNKTKFZSHA-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

328.07864 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08592 168.5
[M+Na]+ 351.06786 169.4
[M+NH4]+ 346.11246 171.7
[M+K]+ 367.04180 169.8
[M-H]- 327.07136 169.2
[M+Na-2H]- 349.05331 169.7
[M]+ 328.07809 167.4
[M]- 328.07919 167.4
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

patents stripe