CID 96527

43036-06-2

Structural Information

Molecular Formula
C7H8N2
SMILES
C1=CN(C=C1)CCC#N
InChI
InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
InChIKey
IYOLJLGYJMJLSU-UHFFFAOYSA-N
Compound name
3-pyrrol-1-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

278
Patents

120.06875 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.07603 122.6
[M+Na]+ 143.05797 132.7
[M-H]- 119.06147 124.3
[M+NH4]+ 138.10257 143.0
[M+K]+ 159.03191 130.4
[M+H-H2O]+ 103.06601 109.5
[M+HCOO]- 165.06695 143.4
[M+CH3COO]- 179.08260 182.9
[M+Na-2H]- 141.04342 129.2
[M]+ 120.06820 117.9
[M]- 120.06930 117.9
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