CID 37225

2-benzofurancarboxylic acid, 5-bromo-6-methoxy-3-methyl-, diethylaminoethyl ester, hydrochloride

Structural Information

Molecular Formula
C17H22BrNO4
SMILES
CCN(CC)CCOC(=O)C1=C(C2=CC(=C(C=C2O1)OC)Br)C
InChI
InChI=1S/C17H22BrNO4/c1-5-19(6-2)7-8-22-17(20)16-11(3)12-9-13(18)15(21-4)10-14(12)23-16/h9-10H,5-8H2,1-4H3
InChIKey
ZNSJJBWTPPGWAV-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0732 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08048 185.2
[M+Na]+ 406.06242 196.6
[M-H]- 382.06592 194.5
[M+NH4]+ 401.10702 203.3
[M+K]+ 422.03636 187.7
[M+H-H2O]+ 366.07046 183.7
[M+HCOO]- 428.07140 206.7
[M+CH3COO]- 442.08705 220.8
[M+Na-2H]- 404.04787 187.9
[M]+ 383.07265 213.4
[M]- 383.07375 213.4
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

No patent data available for this compound.