CID 15958521

Methyl 4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxylate

Structural Information

Molecular Formula
C13H11NO3
SMILES
COC(=O)C1=NOC2=C1CCC3=CC=CC=C32
InChI
InChI=1S/C13H11NO3/c1-16-13(15)11-10-7-6-8-4-2-3-5-9(8)12(10)17-14-11/h2-5H,6-7H2,1H3
InChIKey
TXQRKKBCWBPKEW-UHFFFAOYSA-N
Compound name
methyl 4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

229.0739 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 147.4
[M+Na]+ 252.06312 156.7
[M-H]- 228.06662 152.5
[M+NH4]+ 247.10772 166.8
[M+K]+ 268.03706 155.0
[M+H-H2O]+ 212.07116 140.9
[M+HCOO]- 274.07210 167.3
[M+CH3COO]- 288.08775 160.8
[M+Na-2H]- 250.04857 154.2
[M]+ 229.07335 150.4
[M]- 229.07445 150.4
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

patents stripe