CID 130749051

3-bromo-1-[(3-methoxyphenyl)methyl]-1h-pyrazole

Structural Information

Molecular Formula
C11H11BrN2O
SMILES
COC1=CC=CC(=C1)CN2C=CC(=N2)Br
InChI
InChI=1S/C11H11BrN2O/c1-15-10-4-2-3-9(7-10)8-14-6-5-11(12)13-14/h2-7H,8H2,1H3
InChIKey
CTOZWFFGJFODSG-UHFFFAOYSA-N
Compound name
3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0055 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.012776 149.7
[M+Na]+ 288.994718 162.4
[M-H]- 264.998224 156.9
[M+NH4]+ 284.039323 169.4
[M+K]+ 304.968658 151.5
[M+H-H2O]+ 249.002760 148.4
[M+HCOO]- 311.003701 171.2
[M+CH3COO]- 325.019351 192.4
[M+Na-2H]- 286.980166 156.4
[M]+ 266.00495142 170.4
[M]- 266.00604858 170.4
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.