CID 12953352

345322-10-3

Structural Information

Molecular Formula
C21H23NO4
SMILES
CC(C)(C)N=CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C21H23NO4/c1-21(2,3)22-13-18(23)16-10-11-19(17(12-16)20(24)25-4)26-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKey
PBRFJGRNLXKQIA-UHFFFAOYSA-N
Compound name
methyl 5-(2-tert-butyliminoacetyl)-2-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

353.16272 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 184.9
[M+Na]+ 376.15194 190.3
[M-H]- 352.15544 192.6
[M+NH4]+ 371.19654 198.0
[M+K]+ 392.12588 188.0
[M+H-H2O]+ 336.15998 176.2
[M+HCOO]- 398.16092 207.2
[M+CH3COO]- 412.17657 218.6
[M+Na-2H]- 374.13739 187.3
[M]+ 353.16217 190.0
[M]- 353.16327 190.0
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

patents stripe