CID 58475

Antipyrine, 4-butyl-

Structural Information

Molecular Formula
C15H20N2O
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C)C
InChI
InChI=1S/C15H20N2O/c1-4-5-11-14-12(2)16(3)17(15(14)18)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3
InChIKey
BNBDCFNLLNBTIU-UHFFFAOYSA-N
Compound name
4-butyl-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.15756 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.164836 156.4
[M+Na]+ 267.146778 166.6
[M-H]- 243.150284 161.2
[M+NH4]+ 262.191383 173.8
[M+K]+ 283.120718 162.2
[M+H-H2O]+ 227.154820 148.4
[M+HCOO]- 289.155761 179.0
[M+CH3COO]- 303.171411 196.1
[M+Na-2H]- 265.132226 158.5
[M]+ 244.15701142 160.0
[M]- 244.15810858 160.0
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.