CID 43629002

2-amino-6-bromo-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
CC1=C(C(=C(C=C1)Br)C(=O)O)N
InChI
InChI=1S/C8H8BrNO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
CFYMUCDDZDMONG-UHFFFAOYSA-N
Compound name
2-amino-6-bromo-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

228.97385 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.981126 139.5
[M+Na]+ 251.963068 151.4
[M-H]- 227.966574 144.7
[M+NH4]+ 247.007673 160.3
[M+K]+ 267.937008 139.9
[M+H-H2O]+ 211.971110 139.3
[M+HCOO]- 273.972051 160.1
[M+CH3COO]- 287.987701 187.7
[M+Na-2H]- 249.948516 144.4
[M]+ 228.97330142 156.4
[M]- 228.97439858 156.4
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