CID 60143882

Me1111

Structural Information

Molecular Formula
C12H14N2O
SMILES
CC1=CC(=C(C=C1)N2C(=CC(=N2)C)C)O
InChI
InChI=1S/C12H14N2O/c1-8-4-5-11(12(15)6-8)14-10(3)7-9(2)13-14/h4-7,15H,1-3H3
InChIKey
VQXHPRBERPTLQW-UHFFFAOYSA-N
Compound name
2-(3,5-dimethylpyrazol-1-yl)-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

56
Patents

202.11061 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.11789 145.4
[M+Na]+ 225.09983 159.8
[M+NH4]+ 220.14443 153.5
[M+K]+ 241.07377 154.9
[M-H]- 201.10333 148.1
[M+Na-2H]- 223.08528 152.8
[M]+ 202.11006 148.2
[M]- 202.11116 148.2
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