CID 21901203

3-amino-2-bromobenzoic acid

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
C1=CC(=C(C(=C1)N)Br)C(=O)O
InChI
InChI=1S/C7H6BrNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)
InChIKey
PAGROCHVTXMVTP-UHFFFAOYSA-N
Compound name
3-amino-2-bromobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

214.95819 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.965466 135.5
[M+Na]+ 237.947408 146.9
[M-H]- 213.950914 140.5
[M+NH4]+ 232.992013 156.5
[M+K]+ 253.921348 135.6
[M+H-H2O]+ 197.955450 135.3
[M+HCOO]- 259.956391 156.4
[M+CH3COO]- 273.972041 183.7
[M+Na-2H]- 235.932856 141.6
[M]+ 214.95764142 151.7
[M]- 214.95873858 151.7
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