CID 123963

3-hydroxymethylantipyrine

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CN1C(=CC(=O)N1C2=CC=CC=C2)CO
InChI
InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
InChIKey
JBJKAGOWIZGVTR-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-1-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

53
References

10
Patents

204.08987 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 142.2
[M+Na]+ 227.07909 152.6
[M-H]- 203.08259 146.0
[M+NH4]+ 222.12369 160.1
[M+K]+ 243.05303 148.9
[M+H-H2O]+ 187.08713 134.7
[M+HCOO]- 249.08807 164.9
[M+CH3COO]- 263.10372 182.4
[M+Na-2H]- 225.06454 146.6
[M]+ 204.08932 143.5
[M]- 204.09042 143.5
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