CID 23393093

4-hexadecyl-1-phenyl-3-pyrazolidinone

Structural Information

Molecular Formula
C25H42N2O
SMILES
CCCCCCCCCCCCCCCCC1CN(NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C25H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-23-22-27(26-25(23)28)24-20-17-15-18-21-24/h15,17-18,20-21,23H,2-14,16,19,22H2,1H3,(H,26,28)
InChIKey
YETPPXXGRCYUJK-UHFFFAOYSA-N
Compound name
4-hexadecyl-1-phenylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

386.3297 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.33698 204.1
[M+Na]+ 409.31892 205.2
[M-H]- 385.32242 203.9
[M+NH4]+ 404.36352 213.9
[M+K]+ 425.29286 198.1
[M+H-H2O]+ 369.32696 193.5
[M+HCOO]- 431.32790 218.7
[M+CH3COO]- 445.34355 221.5
[M+Na-2H]- 407.30437 199.7
[M]+ 386.32915 205.5
[M]- 386.33025 205.5
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