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

154
Patents

183.96361 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.97089 125.5
[M+Na]+ 206.95283 140.9
[M-H]- 182.95633 129.4
[M+NH4]+ 201.99743 147.3
[M+K]+ 222.92677 130.1
[M+H-H2O]+ 166.96087 118.7
[M+HCOO]- 228.96181 146.7
[M+CH3COO]- 242.97746 191.5
[M+Na-2H]- 204.93828 132.6
[M]+ 183.96306 138.0
[M]- 183.96416 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