CID 15954775

Schembl10507062

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=NCCC3
InChI
InChI=1S/C21H28N2O2/c1-15-12-18(20-9-7-10-22-20)13-16(2)21(15)24-11-6-4-5-8-19-14-17(3)23-25-19/h12-14H,4-11H2,1-3H3
InChIKey
TYKSQSYIONDDDS-UHFFFAOYSA-N
Compound name
5-[5-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2,6-dimethylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.2151 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22238 184.4
[M+Na]+ 363.20432 191.6
[M-H]- 339.20782 192.3
[M+NH4]+ 358.24892 197.7
[M+K]+ 379.17826 187.9
[M+H-H2O]+ 323.21236 175.3
[M+HCOO]- 385.21330 204.7
[M+CH3COO]- 399.22895 212.9
[M+Na-2H]- 361.18977 182.2
[M]+ 340.21455 189.5
[M]- 340.21565 189.5
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