CID 21411906

2-(4-bromo-1h-pyrrol-2-yl)acetonitrile

Structural Information

Molecular Formula
C6H5BrN2
SMILES
C1=C(NC=C1Br)CC#N
InChI
InChI=1S/C6H5BrN2/c7-5-3-6(1-2-8)9-4-5/h3-4,9H,1H2
InChIKey
CVQDCIDRYOEKBV-UHFFFAOYSA-N
Compound name
2-(4-bromo-1H-pyrrol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

183.96361 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.970886 127.9
[M+Na]+ 206.952828 142.1
[M-H]- 182.956334 130.3
[M+NH4]+ 201.997433 148.8
[M+K]+ 222.926768 130.5
[M+H-H2O]+ 166.960870 120.9
[M+HCOO]- 228.961811 147.7
[M+CH3COO]- 242.977461 188.3
[M+Na-2H]- 204.938276 134.9
[M]+ 183.96306142 138.5
[M]- 183.96415858 138.5
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