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]+	334.007336	170.4
[M+Na]+	355.989278	184.3
[M-H]-	331.992784	180.2
[M+NH4]+	351.033883	189.7
[M+K]+	371.963218	173.8
[M+H-H2O]+	315.997320	170.7
[M+HCOO]-	377.998261	190.8
[M+CH3COO]-	392.013911	185.2
[M+Na-2H]-	353.974726	173.5
[M]+	332.99951142	193.7
[M]-	333.00060858	193.7

Literature stripe

literature stripe

Patent stripe

patents stripe