CID 976857

955972-07-3

Structural Information

Molecular Formula
C18H18N2O
SMILES
CC1=C(C=C(C=C1)C2=NN(C=C2CO)C3=CC=CC=C3)C
InChI
InChI=1S/C18H18N2O/c1-13-8-9-15(10-14(13)2)18-16(12-21)11-20(19-18)17-6-4-3-5-7-17/h3-11,21H,12H2,1-2H3
InChIKey
HZIUFCSZDOXXEO-UHFFFAOYSA-N
Compound name
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

278.1419 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.149176 165.7
[M+Na]+ 301.131118 175.1
[M-H]- 277.134624 172.4
[M+NH4]+ 296.175723 180.4
[M+K]+ 317.105058 169.0
[M+H-H2O]+ 261.139160 156.6
[M+HCOO]- 323.140101 187.0
[M+CH3COO]- 337.155751 177.6
[M+Na-2H]- 299.116566 167.9
[M]+ 278.14135142 166.5
[M]- 278.14244858 166.5
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