CID 56776530

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

Structural Information

Molecular Formula
C5H3BrN2
SMILES
C1=C(NC=C1Br)C#N
InChI
InChI=1S/C5H3BrN2/c6-4-1-5(2-7)8-3-4/h1,3,8H
InChIKey
MDGARDUARHMMAR-UHFFFAOYSA-N
Compound name
4-bromo-1H-pyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

169.94797 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.95525 123.9
[M+Na]+ 192.93719 138.5
[M-H]- 168.94069 126.4
[M+NH4]+ 187.98179 145.2
[M+K]+ 208.91113 127.1
[M+H-H2O]+ 152.94523 117.1
[M+HCOO]- 214.94617 144.0
[M+CH3COO]- 228.96182 185.8
[M+Na-2H]- 190.92264 131.4
[M]+ 169.94742 134.2
[M]- 169.94852 134.2
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