CID 3070687

Brn 4522299

Structural Information

Molecular Formula
C18H17NO3
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C)C(=O)O)OC2
InChI
InChI=1S/C18H17NO3/c1-11-3-5-13(6-4-11)16-10-22-17-8-7-14(9-15(17)19-16)12(2)18(20)21/h3-9,12H,10H2,1-2H3,(H,20,21)
InChIKey
NLXCEQCSTMSGEX-UHFFFAOYSA-N
Compound name
2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12085 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 168.6
[M+Na]+ 318.11007 175.7
[M-H]- 294.11357 174.1
[M+NH4]+ 313.15467 181.3
[M+K]+ 334.08401 172.6
[M+H-H2O]+ 278.11811 159.9
[M+HCOO]- 340.11905 184.9
[M+CH3COO]- 354.13470 203.0
[M+Na-2H]- 316.09552 172.4
[M]+ 295.12030 169.1
[M]- 295.12140 169.1
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.