CID 18802101

4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H9NO3
SMILES
C1CC2=C(C3=CC=CC=C31)ON=C2C(=O)O
InChI
InChI=1S/C12H9NO3/c14-12(15)10-9-6-5-7-3-1-2-4-8(7)11(9)16-13-10/h1-4H,5-6H2,(H,14,15)
InChIKey
OSRPSNRZOFWYFX-UHFFFAOYSA-N
Compound name
4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

215.05824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06552 142.7
[M+Na]+ 238.04746 151.9
[M-H]- 214.05096 146.5
[M+NH4]+ 233.09206 161.8
[M+K]+ 254.02140 149.5
[M+H-H2O]+ 198.05550 136.6
[M+HCOO]- 260.05644 161.4
[M+CH3COO]- 274.07209 155.8
[M+Na-2H]- 236.03291 149.6
[M]+ 215.05769 143.6
[M]- 215.05879 143.6
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