CID 138277

Pyrrole-2-carbonitrile

Structural Information

Molecular Formula
C5H4N2
SMILES
C1=CNC(=C1)C#N
InChI
InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
InChIKey
BQMPGKPTOHKYHS-UHFFFAOYSA-N
Compound name
1H-pyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3030
Patents

92.037445 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.044721 116.2
[M+Na]+ 115.02666 126.7
[M-H]- 91.030169 117.0
[M+NH4]+ 110.07127 137.0
[M+K]+ 131.00060 124.1
[M+H-H2O]+ 75.034705 103.8
[M+HCOO]- 137.03565 136.3
[M+CH3COO]- 151.05130 175.0
[M+Na-2H]- 113.01211 123.3
[M]+ 92.036896 109.1
[M]- 92.037994 109.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe