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]+ 255.96039 144.6
[M+Na]+ 277.94233 158.4
[M-H]- 253.94583 150.8
[M+NH4]+ 272.98693 165.1
[M+K]+ 293.91627 148.7
[M+H-H2O]+ 237.95037 145.0
[M+HCOO]- 299.95131 164.9
[M+CH3COO]- 313.96696 187.2
[M+Na-2H]- 275.92778 152.8
[M]+ 254.95256 166.9
[M]- 254.95366 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