CID 2774400

2-amino-3-bromo-5-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

440
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

literature stripe

Patent stripe

patents stripe