CID 20983345

3-(3-nitrophenyl)isoxazol-5-amine

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NOC(=C2)N
InChI
InChI=1S/C9H7N3O3/c10-9-5-8(11-15-9)6-2-1-3-7(4-6)12(13)14/h1-5H,10H2
InChIKey
NGNUZXQASHTALT-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)-1,2-oxazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

205.04874 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.056016 139.3
[M+Na]+ 228.037958 147.2
[M-H]- 204.041464 145.8
[M+NH4]+ 223.082563 155.9
[M+K]+ 244.011898 141.8
[M+H-H2O]+ 188.046000 136.4
[M+HCOO]- 250.046941 165.5
[M+CH3COO]- 264.062591 179.3
[M+Na-2H]- 226.023406 147.9
[M]+ 205.04819142 137.6
[M]- 205.04928858 137.6
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

patents stripe