CID 70537932

1414958-42-1

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
C1=CC2=C(C(=C1)Br)C(=NO2)CC(=O)O
InChI
InChI=1S/C9H6BrNO3/c10-5-2-1-3-7-9(5)6(11-14-7)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKey
QGDFAVZMXHTARU-UHFFFAOYSA-N
Compound name
2-(4-bromo-1,2-benzoxazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

254.95311 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.960386 144.6
[M+Na]+ 277.942328 158.4
[M-H]- 253.945834 150.8
[M+NH4]+ 272.986933 165.1
[M+K]+ 293.916268 148.7
[M+H-H2O]+ 237.950370 145.0
[M+HCOO]- 299.951311 164.9
[M+CH3COO]- 313.966961 187.2
[M+Na-2H]- 275.927776 152.8
[M]+ 254.95256142 166.9
[M]- 254.95365858 166.9
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