CID 12400005

2-[(4-bromo-2-methylphenyl)amino]acetic acid

Structural Information

Molecular Formula
C9H10BrNO2
SMILES
CC1=C(C=CC(=C1)Br)NCC(=O)O
InChI
InChI=1S/C9H10BrNO2/c1-6-4-7(10)2-3-8(6)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
InChIKey
VLQCUVXTNBDRRF-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-methylanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.98949 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.99677 143.7
[M+Na]+ 265.97871 154.4
[M-H]- 241.98221 148.8
[M+NH4]+ 261.02331 163.9
[M+K]+ 281.95265 143.0
[M+H-H2O]+ 225.98675 143.2
[M+HCOO]- 287.98769 164.6
[M+CH3COO]- 302.00334 190.0
[M+Na-2H]- 263.96416 149.8
[M]+ 242.98894 161.6
[M]- 242.99004 161.6
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.