CID 135465508

Schembl6449029

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
CC1=CC(=C(C=C1C)O)C2=NN(C(=C2)C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H17ClN2O/c1-11-8-16(18(22)9-12(11)2)17-10-13(3)21(20-17)15-6-4-14(19)5-7-15/h4-10,22H,1-3H3
InChIKey
LHZXKJQNYWPFGN-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-4,5-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

312.10294 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11022 173.0
[M+Na]+ 335.09216 184.9
[M-H]- 311.09566 180.1
[M+NH4]+ 330.13676 187.8
[M+K]+ 351.06610 177.4
[M+H-H2O]+ 295.10020 164.5
[M+HCOO]- 357.10114 189.5
[M+CH3COO]- 371.11679 185.1
[M+Na-2H]- 333.07761 173.2
[M]+ 312.10239 176.8
[M]- 312.10349 176.8
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