CID 23138077

2-(1h-pyrrol-3-yl)acetonitrile

Structural Information

Molecular Formula
C6H6N2
SMILES
C1=CNC=C1CC#N
InChI
InChI=1S/C6H6N2/c7-3-1-6-2-4-8-5-6/h2,4-5,8H,1H2
InChIKey
OMLJCGFPGZAJQB-UHFFFAOYSA-N
Compound name
2-(1H-pyrrol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

106.0531 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06038 120.2
[M+Na]+ 129.04232 130.3
[M-H]- 105.04582 120.8
[M+NH4]+ 124.08692 140.5
[M+K]+ 145.01626 127.4
[M+H-H2O]+ 89.050360 107.6
[M+HCOO]- 151.05130 140.0
[M+CH3COO]- 165.06695 177.7
[M+Na-2H]- 127.02777 126.8
[M]+ 106.05255 113.4
[M]- 106.05365 113.4
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