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]+ 296.128126 168.6
[M+Na]+ 318.110068 175.7
[M-H]- 294.113574 174.1
[M+NH4]+ 313.154673 181.3
[M+K]+ 334.084008 172.6
[M+H-H2O]+ 278.118110 159.9
[M+HCOO]- 340.119051 184.9
[M+CH3COO]- 354.134701 203.0
[M+Na-2H]- 316.095516 172.4
[M]+ 295.12030142 169.1
[M]- 295.12139858 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.