CID 83901167

1780041-87-3

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
CC1=NC2=C(O1)C(=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C9H6BrNO3/c1-4-11-7-3-5(9(12)13)2-6(10)8(7)14-4/h2-3H,1H3,(H,12,13)
InChIKey
WWBFCZQNTBKTTH-UHFFFAOYSA-N
Compound name
7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

254.95311 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.960386 144.2
[M+Na]+ 277.942328 158.9
[M-H]- 253.945834 150.8
[M+NH4]+ 272.986933 165.0
[M+K]+ 293.916268 149.2
[M+H-H2O]+ 237.950370 144.8
[M+HCOO]- 299.951311 164.5
[M+CH3COO]- 313.966961 188.3
[M+Na-2H]- 275.927776 151.8
[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