CID 135465497

Schembl6449791

Structural Information

Molecular Formula
C16H14N2O
SMILES
CC1=CC(=NN1C2=CC=CC=C2)C3=CC=CC=C3O
InChI
InChI=1S/C16H14N2O/c1-12-11-15(14-9-5-6-10-16(14)19)17-18(12)13-7-3-2-4-8-13/h2-11,19H,1H3
InChIKey
JNMXTPDNFUNTRA-UHFFFAOYSA-N
Compound name
2-(5-methyl-1-phenylpyrazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

250.11061 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11789 156.5
[M+Na]+ 273.09983 165.9
[M-H]- 249.10333 163.1
[M+NH4]+ 268.14443 172.0
[M+K]+ 289.07377 160.2
[M+H-H2O]+ 233.10787 147.5
[M+HCOO]- 295.10881 178.4
[M+CH3COO]- 309.12446 168.9
[M+Na-2H]- 271.08528 160.5
[M]+ 250.11006 156.2
[M]- 250.11116 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe