CID 57358416

648449-67-6

Structural Information

Molecular Formula
C8H6N2O2
SMILES
C1=CC2=C(C=C1C=O)C(=NO2)N
InChI
InChI=1S/C8H6N2O2/c9-8-6-3-5(4-11)1-2-7(6)12-10-8/h1-4H,(H2,9,10)
InChIKey
UQYYIXGRQZJGBS-UHFFFAOYSA-N
Compound name
3-amino-1,2-benzoxazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

162.04292 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.050196 127.8
[M+Na]+ 185.032138 139.5
[M-H]- 161.035644 132.5
[M+NH4]+ 180.076743 148.8
[M+K]+ 201.006078 137.8
[M+H-H2O]+ 145.040180 121.9
[M+HCOO]- 207.041121 153.7
[M+CH3COO]- 221.056771 177.7
[M+Na-2H]- 183.017586 137.0
[M]+ 162.04237142 130.8
[M]- 162.04346858 130.8
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