CID 135465536

Schembl6452702

Structural Information

Molecular Formula
C21H24N2O
SMILES
CC1=CC(=C(C=C1C)O)C2=NN(C(=C2)C)C3=CC=C(C=C3)C(C)C
InChI
InChI=1S/C21H24N2O/c1-13(2)17-6-8-18(9-7-17)23-16(5)12-20(22-23)19-10-14(3)15(4)11-21(19)24/h6-13,24H,1-5H3
InChIKey
DSWFYMYVOHLRCJ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

320.18887 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19615 178.9
[M+Na]+ 343.17809 188.4
[M-H]- 319.18159 186.0
[M+NH4]+ 338.22269 192.4
[M+K]+ 359.15203 182.3
[M+H-H2O]+ 303.18613 169.9
[M+HCOO]- 365.18707 198.1
[M+CH3COO]- 379.20272 211.4
[M+Na-2H]- 341.16354 177.0
[M]+ 320.18832 181.0
[M]- 320.18942 181.0
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