CID 292366

194799-55-8

Structural Information

Molecular Formula
C27H45N3O
SMILES
CCCCCCCCCCCCCCCCCC1=CC(=O)N(N1C)C2=CC=C(C=C2)N
InChI
InChI=1S/C27H45N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23-27(31)30(29(26)2)25-21-19-24(28)20-22-25/h19-23H,3-18,28H2,1-2H3
InChIKey
JQINDLBTPFVKGD-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-5-heptadecyl-1-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.35626 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.36354 214.4
[M+Na]+ 450.34548 218.1
[M-H]- 426.34898 216.3
[M+NH4]+ 445.39008 223.5
[M+K]+ 466.31942 210.6
[M+H-H2O]+ 410.35352 203.4
[M+HCOO]- 472.35446 233.2
[M+CH3COO]- 486.37011 236.0
[M+Na-2H]- 448.33093 209.6
[M]+ 427.35571 220.4
[M]- 427.35681 220.4
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.