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

15
Patents

106.0531 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.060376 120.2
[M+Na]+ 129.042318 130.3
[M-H]- 105.045824 120.8
[M+NH4]+ 124.086923 140.5
[M+K]+ 145.016258 127.4
[M+H-H2O]+ 89.050360 107.6
[M+HCOO]- 151.051301 140.0
[M+CH3COO]- 165.066951 177.7
[M+Na-2H]- 127.027766 126.8
[M]+ 106.05255142 113.4
[M]- 106.05364858 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