CID 3780602

618444-54-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1419 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 165.7
[M+Na]+ 301.13112 175.1
[M-H]- 277.13462 172.4
[M+NH4]+ 296.17572 180.4
[M+K]+ 317.10506 169.0
[M+H-H2O]+ 261.13916 156.6
[M+HCOO]- 323.14010 187.0
[M+CH3COO]- 337.15575 177.6
[M+Na-2H]- 299.11657 167.9
[M]+ 278.14135 166.5
[M]- 278.14245 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

No patent data available for this compound.