CID 135465510

4,5-dimethyl-2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenol

Structural Information

Molecular Formula
C19H17F3N2O
SMILES
CC1=CC(=C(C=C1C)O)C2=NN(C(=C2)C)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C19H17F3N2O/c1-11-8-14(18(25)9-12(11)2)16-10-13(3)24(23-16)17-7-5-4-6-15(17)19(20,21)22/h4-10,25H,1-3H3
InChIKey
ISFKIFNUDJWQCL-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

346.1293 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13658 180.2
[M+Na]+ 369.11852 191.6
[M-H]- 345.12202 183.8
[M+NH4]+ 364.16312 192.7
[M+K]+ 385.09246 184.4
[M+H-H2O]+ 329.12656 169.1
[M+HCOO]- 391.12750 196.2
[M+CH3COO]- 405.14315 212.4
[M+Na-2H]- 367.10397 179.5
[M]+ 346.12875 178.5
[M]- 346.12985 178.5
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