CID 490096

1h-pyrrole-2-carboxaldehyde, 4-[4-[4-(4,5-dihydro-2-oxazolyl)phenoxy]butyl]-1-methyl-

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CN1C=C(C=C1C=O)CCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C19H22N2O3/c1-21-13-15(12-17(21)14-22)4-2-3-10-23-18-7-5-16(6-8-18)19-20-9-11-24-19/h5-8,12-14H,2-4,9-11H2,1H3
InChIKey
PPBRCSMLDJBQSH-UHFFFAOYSA-N
Compound name
4-[4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-1-methylpyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 177.0
[M+Na]+ 349.15228 184.3
[M-H]- 325.15578 184.9
[M+NH4]+ 344.19688 190.4
[M+K]+ 365.12622 181.2
[M+H-H2O]+ 309.16032 167.9
[M+HCOO]- 371.16126 198.4
[M+CH3COO]- 385.17691 207.2
[M+Na-2H]- 347.13773 176.7
[M]+ 326.16251 181.7
[M]- 326.16361 181.7
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.