CID 3079068

Brn 4591379

Structural Information

Molecular Formula
C31H49ClN2O2
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(C)(C)C(=O)NN2C(=CC=C2C)C)Cl
InChI
InChI=1S/C31H49ClN2O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24-28(22-23-29(27)32)36-31(4,5)30(35)33-34-25(2)20-21-26(34)3/h20-24H,6-19H2,1-5H3,(H,33,35)
InChIKey
JFKNOKHBOFPVOU-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.34827 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.35555 239.6
[M+Na]+ 539.33749 242.3
[M-H]- 515.34099 243.0
[M+NH4]+ 534.38209 247.5
[M+K]+ 555.31143 234.4
[M+H-H2O]+ 499.34553 230.0
[M+HCOO]- 561.34647 251.9
[M+CH3COO]- 575.36212 251.4
[M+Na-2H]- 537.32294 233.1
[M]+ 516.34772 249.8
[M]- 516.34882 249.8
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.