CID 135465503

Schembl6449973

Structural Information

Molecular Formula
C18H18N2O
SMILES
CC1=CC(=C(C=C1C)O)C2=NN(C(=C2)C)C3=CC=CC=C3
InChI
InChI=1S/C18H18N2O/c1-12-9-16(18(21)10-13(12)2)17-11-14(3)20(19-17)15-7-5-4-6-8-15/h4-11,21H,1-3H3
InChIKey
LRCXAVUGNLGXLH-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-(5-methyl-1-phenylpyrazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

278.1419 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 165.8
[M+Na]+ 301.13112 176.1
[M-H]- 277.13462 172.9
[M+NH4]+ 296.17572 180.8
[M+K]+ 317.10506 170.0
[M+H-H2O]+ 261.13916 156.9
[M+HCOO]- 323.14010 187.0
[M+CH3COO]- 337.15575 178.0
[M+Na-2H]- 299.11657 167.3
[M]+ 278.14135 167.0
[M]- 278.14245 167.0
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

patents stripe