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

literature stripe

Patent stripe

patents stripe