CID 975763

2-(5-bromo-3-formyl-1h-indol-1-yl)acetic acid

Structural Information

Molecular Formula
C11H8BrNO3
SMILES
C1=CC2=C(C=C1Br)C(=CN2CC(=O)O)C=O
InChI
InChI=1S/C11H8BrNO3/c12-8-1-2-10-9(3-8)7(6-14)4-13(10)5-11(15)16/h1-4,6H,5H2,(H,15,16)
InChIKey
XCHPEKOIGNYXTJ-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-formylindol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.96875 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.976026 151.5
[M+Na]+ 303.957968 165.5
[M-H]- 279.961474 157.2
[M+NH4]+ 299.002573 172.4
[M+K]+ 319.931908 153.8
[M+H-H2O]+ 263.966010 151.6
[M+HCOO]- 325.966951 172.2
[M+CH3COO]- 339.982601 193.1
[M+Na-2H]- 301.943416 157.5
[M]+ 280.96820142 173.5
[M]- 280.96929858 173.5
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.