CID 135465529

Schembl6448325

Structural Information

Molecular Formula
C15H12BrN3O
SMILES
CC1=C(N=CC=C1)N2C=CC(=N2)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C15H12BrN3O/c1-10-3-2-7-17-15(10)19-8-6-13(18-19)12-9-11(16)4-5-14(12)20/h2-9,20H,1H3
InChIKey
GHZPMIHWEWMPJU-UHFFFAOYSA-N
Compound name
4-bromo-2-[1-(3-methylpyridin-2-yl)pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

329.01636 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02364 166.2
[M+Na]+ 352.00558 179.3
[M-H]- 328.00908 174.3
[M+NH4]+ 347.05018 181.4
[M+K]+ 367.97952 166.4
[M+H-H2O]+ 312.01362 163.9
[M+HCOO]- 374.01456 184.9
[M+CH3COO]- 388.03021 179.7
[M+Na-2H]- 349.99103 171.0
[M]+ 329.01581 185.2
[M]- 329.01691 185.2
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