CID 41180

Brn 1020189

Structural Information

Molecular Formula
C20H21NO3
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C(C)(C)C)C(=O)O
InChI
InChI=1S/C20H21NO3/c1-12(19(22)23)14-7-10-17-16(11-14)21-18(24-17)13-5-8-15(9-6-13)20(2,3)4/h5-12H,1-4H3,(H,22,23)
InChIKey
TXNPKAZVKAHXGK-UHFFFAOYSA-N
Compound name
2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15213 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.159406 177.5
[M+Na]+ 346.141348 186.1
[M-H]- 322.144854 184.1
[M+NH4]+ 341.185953 191.5
[M+K]+ 362.115288 183.0
[M+H-H2O]+ 306.149390 170.4
[M+HCOO]- 368.150331 195.3
[M+CH3COO]- 382.165981 207.8
[M+Na-2H]- 344.126796 180.5
[M]+ 323.15158142 181.9
[M]- 323.15267858 181.9
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.