CID 2325688

28737-33-9

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
C1=CC=C2C(=C1)C(=C(N2)C(=O)O)Br
InChI
InChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
KOTZNHLNBDTYMS-UHFFFAOYSA-N
Compound name
3-bromo-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

112
Patents

238.95819 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.965466 142.4
[M+Na]+ 261.947408 155.9
[M-H]- 237.950914 146.8
[M+NH4]+ 256.992013 164.1
[M+K]+ 277.921348 143.8
[M+H-H2O]+ 221.955450 143.1
[M+HCOO]- 283.956391 162.0
[M+CH3COO]- 297.972041 182.8
[M+Na-2H]- 259.932856 149.5
[M]+ 238.95764142 161.0
[M]- 238.95873858 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe