CID 59127376

540750-32-1

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
C1=CC2=C(C=C1Br)ON=C2CC(=O)O
InChI
InChI=1S/C9H6BrNO3/c10-5-1-2-6-7(4-9(12)13)11-14-8(6)3-5/h1-3H,4H2,(H,12,13)
InChIKey
RONZZCMCCIGNDC-UHFFFAOYSA-N
Compound name
2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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

literature stripe

Patent stripe

patents stripe