CID 459431

Schembl4661664

Structural Information

Molecular Formula
C14H12N2O
SMILES
CC1=NN(C(=O)C1)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C14H12N2O/c1-10-9-14(17)16(15-10)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3
InChIKey
BTUGYRPOCOUJAE-UHFFFAOYSA-N
Compound name
5-methyl-2-naphthalen-1-yl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

224.09496 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10224 149.2
[M+Na]+ 247.08418 159.3
[M-H]- 223.08768 154.8
[M+NH4]+ 242.12878 167.8
[M+K]+ 263.05812 154.6
[M+H-H2O]+ 207.09222 141.0
[M+HCOO]- 269.09316 170.6
[M+CH3COO]- 283.10881 162.4
[M+Na-2H]- 245.06963 154.4
[M]+ 224.09441 149.4
[M]- 224.09551 149.4
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.