CID 56698922

4-bromo-1-methyl-1h-pyrrole-2-carbonitrile

Structural Information

Molecular Formula
C6H5BrN2
SMILES
CN1C=C(C=C1C#N)Br
InChI
InChI=1S/C6H5BrN2/c1-9-4-5(7)2-6(9)3-8/h2,4H,1H3
InChIKey
BDLUSUZCSSZHDN-UHFFFAOYSA-N
Compound name
4-bromo-1-methylpyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

183.96361 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.970886 125.5
[M+Na]+ 206.952828 140.9
[M-H]- 182.956334 129.4
[M+NH4]+ 201.997433 147.3
[M+K]+ 222.926768 130.1
[M+H-H2O]+ 166.960870 118.7
[M+HCOO]- 228.961811 146.7
[M+CH3COO]- 242.977461 191.5
[M+Na-2H]- 204.938276 132.6
[M]+ 183.96306142 138.0
[M]- 183.96415858 138.0
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