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

4
Patents

183.96361 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.97089 127.9
[M+Na]+ 206.95283 142.1
[M-H]- 182.95633 130.3
[M+NH4]+ 201.99743 148.8
[M+K]+ 222.92677 130.5
[M+H-H2O]+ 166.96087 120.9
[M+HCOO]- 228.96181 147.7
[M+CH3COO]- 242.97746 188.3
[M+Na-2H]- 204.93828 134.9
[M]+ 183.96306 138.5
[M]- 183.96416 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