CID 126827515

3-(7-bromo-2-phenyl-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C17H14BrNO2
SMILES
C1=CC=C(C=C1)C2=C(C3=C(N2)C(=CC=C3)Br)CCC(=O)O
InChI
InChI=1S/C17H14BrNO2/c18-14-8-4-7-12-13(9-10-15(20)21)16(19-17(12)14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,20,21)
InChIKey
UDQBWCIDLUPERI-UHFFFAOYSA-N
Compound name
3-(7-bromo-2-phenyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

343.02078 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.028056 173.5
[M+Na]+ 366.009998 185.2
[M-H]- 342.013504 180.3
[M+NH4]+ 361.054603 190.9
[M+K]+ 381.983938 171.6
[M+H-H2O]+ 326.018040 172.7
[M+HCOO]- 388.018981 191.7
[M+CH3COO]- 402.034631 186.3
[M+Na-2H]- 363.995446 177.6
[M]+ 343.02023142 192.6
[M]- 343.02132858 192.6
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