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 170.2
[M+Na]+ 351.06786 179.2
[M-H]- 327.07136 176.8
[M+NH4]+ 346.11246 188.0
[M+K]+ 367.04180 168.3
[M+H-H2O]+ 311.07590 167.5
[M+HCOO]- 373.07684 191.5
[M+CH3COO]- 387.09249 214.2
[M+Na-2H]- 349.05331 171.8
[M]+ 328.07809 191.1
[M]- 328.07919 191.1
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