CID 56956195

1-(4-bromophenyl)-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C10H6BrN3
SMILES
C1=CC(=CC=C1N2C=C(C=N2)C#N)Br
InChI
InChI=1S/C10H6BrN3/c11-9-1-3-10(4-2-9)14-7-8(5-12)6-13-14/h1-4,6-7H
InChIKey
VVBFQWQWTXGVBQ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.9745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.98178 141.7
[M+Na]+ 269.96372 156.4
[M-H]- 245.96722 146.0
[M+NH4]+ 265.00832 159.5
[M+K]+ 285.93766 144.0
[M+H-H2O]+ 229.97176 133.1
[M+HCOO]- 291.97270 161.6
[M+CH3COO]- 305.98835 155.2
[M+Na-2H]- 267.94917 148.3
[M]+ 246.97395 153.5
[M]- 246.97505 153.5
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