CID 13067931

50551-29-6

Structural Information

Molecular Formula
C6H6N2
SMILES
C1=CNC(=C1)CC#N
InChI
InChI=1S/C6H6N2/c7-4-3-6-2-1-5-8-6/h1-2,5,8H,3H2
InChIKey
MKVATVUOVMCHJJ-UHFFFAOYSA-N
Compound name
2-(1H-pyrrol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
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

literature stripe

Patent stripe

patents stripe