CID 3720968

618383-29-2

Structural Information

Molecular Formula
C16H11BrClFN2O
SMILES
C1=CC(=CC=C1C2=NN(C=C2CO)C3=CC(=C(C=C3)F)Cl)Br
InChI
InChI=1S/C16H11BrClFN2O/c17-12-3-1-10(2-4-12)16-11(9-22)8-21(20-16)13-5-6-15(19)14(18)7-13/h1-8,22H,9H2
InChIKey
UTGMLEKEQPXUSB-UHFFFAOYSA-N
Compound name
[3-(4-bromophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.97272 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.98000 176.7
[M+Na]+ 402.96194 191.2
[M-H]- 378.96544 184.7
[M+NH4]+ 398.00654 192.3
[M+K]+ 418.93588 176.1
[M+H-H2O]+ 362.96998 174.3
[M+HCOO]- 424.97092 190.8
[M+CH3COO]- 438.98657 189.8
[M+Na-2H]- 400.94739 179.2
[M]+ 379.97217 196.9
[M]- 379.97327 196.9
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

No patent data available for this compound.