CID 80001504

1-benzyl-4-(3-bromophenyl)-1h-pyrazole

Structural Information

Molecular Formula
C16H13BrN2
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)C3=CC(=CC=C3)Br
InChI
InChI=1S/C16H13BrN2/c17-16-8-4-7-14(9-16)15-10-18-19(12-15)11-13-5-2-1-3-6-13/h1-10,12H,11H2
InChIKey
LXGPMMYRBZFNEG-UHFFFAOYSA-N
Compound name
1-benzyl-4-(3-bromophenyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0262 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03348 164.3
[M+Na]+ 335.01542 176.0
[M-H]- 311.01892 174.1
[M+NH4]+ 330.06002 181.7
[M+K]+ 350.98936 163.4
[M+H-H2O]+ 295.02346 162.2
[M+HCOO]- 357.02440 185.2
[M+CH3COO]- 371.04005 178.3
[M+Na-2H]- 333.00087 170.3
[M]+ 312.02565 182.8
[M]- 312.02675 182.8
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

No patent data available for this compound.