CID 4962806

42142-70-1

Structural Information

Molecular Formula
C11H10N2O6
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])OC(=O)N2CCCC(=O)O
InChI
InChI=1S/C11H10N2O6/c14-10(15)2-1-5-12-8-4-3-7(13(17)18)6-9(8)19-11(12)16/h3-4,6H,1-2,5H2,(H,14,15)
InChIKey
HSELHMHPLWKBID-UHFFFAOYSA-N
Compound name
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0539 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06118 152.5
[M+Na]+ 289.04312 161.6
[M-H]- 265.04662 156.2
[M+NH4]+ 284.08772 167.7
[M+K]+ 305.01706 156.1
[M+H-H2O]+ 249.05116 150.6
[M+HCOO]- 311.05210 175.8
[M+CH3COO]- 325.06775 186.8
[M+Na-2H]- 287.02857 160.5
[M]+ 266.05335 156.6
[M]- 266.05445 156.6
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

No patent data available for this compound.