CID 62047230

1461625-35-3

Structural Information

Molecular Formula

C₁₅H₁₂BrNO₃

SMILES

CC1=C(C=C(O1)CN2C=CC3=C2C=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)

InChIKey

XCOVJISMCVGULK-UHFFFAOYSA-N

Compound name

5-[(6-bromoindol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 333.00006 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	334.00734	172.0
[M+Na]+	355.98928	175.9
[M+NH4]+	351.03388	175.8
[M+K]+	371.96322	178.9
[M-H]-	331.99278	173.8
[M+Na-2H]-	353.97473	173.6
[M]+	332.99951	171.9
[M]-	333.00061	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe