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]+ 324.15941 177.5
[M+Na]+ 346.14135 186.1
[M-H]- 322.14485 184.1
[M+NH4]+ 341.18595 191.5
[M+K]+ 362.11529 183.0
[M+H-H2O]+ 306.14939 170.4
[M+HCOO]- 368.15033 195.3
[M+CH3COO]- 382.16598 207.8
[M+Na-2H]- 344.12680 180.5
[M]+ 323.15158 181.9
[M]- 323.15268 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.