CID 264343

6501-77-5

Structural Information

Molecular Formula
C8H4N2O5
SMILES
C1=CC2=C(ON=C2C=C1[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H4N2O5/c11-8(12)7-5-2-1-4(10(13)14)3-6(5)9-15-7/h1-3H,(H,11,12)
InChIKey
LIZZRGKWWBTAKX-UHFFFAOYSA-N
Compound name
6-nitro-2,1-benzoxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.01202 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01930 135.7
[M+Na]+ 231.00124 145.3
[M-H]- 207.00474 139.6
[M+NH4]+ 226.04584 153.2
[M+K]+ 246.97518 140.5
[M+H-H2O]+ 191.00928 134.3
[M+HCOO]- 253.01022 159.8
[M+CH3COO]- 267.02587 175.2
[M+Na-2H]- 228.98669 145.7
[M]+ 208.01147 137.8
[M]- 208.01257 137.8
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

No patent data available for this compound.