CID 65544942

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

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
CC1=C(C=C(C=C1Br)N)C(=O)O
InChI
InChI=1S/C8H8BrNO2/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3H,10H2,1H3,(H,11,12)
InChIKey
SLSYOGCDCXSKSG-UHFFFAOYSA-N
Compound name
5-amino-3-bromo-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.97385 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98113 139.5
[M+Na]+ 251.96307 142.0
[M+NH4]+ 247.00767 143.6
[M+K]+ 267.93701 143.3
[M-H]- 227.96657 139.6
[M+Na-2H]- 249.94852 141.9
[M]+ 228.97330 138.5
[M]- 228.97440 138.5
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.