CID 139597085

Tert-butyl 4-[[(z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate

Structural Information

Molecular Formula
C24H27N3O5
SMILES
CC1=NN(C(=C1/C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=C(C=C3)O)C
InChI
InChI=1S/C24H27N3O5/c1-16-21(22(27(5)26-16)31-20-12-10-19(28)11-13-20)14-25-30-15-17-6-8-18(9-7-17)23(29)32-24(2,3)4/h6-14,28H,15H2,1-5H3/b25-14-
InChIKey
SIMGLQDPEXXBFP-QFEZKATASA-N
Compound name
tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

437.19507 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.20235 206.9
[M+Na]+ 460.18429 213.6
[M-H]- 436.18779 214.9
[M+NH4]+ 455.22889 215.1
[M+K]+ 476.15823 210.2
[M+H-H2O]+ 420.19233 196.4
[M+HCOO]- 482.19327 226.9
[M+CH3COO]- 496.20892 232.0
[M+Na-2H]- 458.16974 206.8
[M]+ 437.19452 214.0
[M]- 437.19562 214.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.