CID 2777170

3-(1-methyl-1h-pyrrol-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C8H8N2O
SMILES
CN1C=CC=C1C(=O)CC#N
InChI
InChI=1S/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3
InChIKey
LJGLZWHJQFTJSS-UHFFFAOYSA-N
Compound name
3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

148.06366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.070936 130.1
[M+Na]+ 171.052878 140.5
[M-H]- 147.056384 132.1
[M+NH4]+ 166.097483 149.6
[M+K]+ 187.026818 138.3
[M+H-H2O]+ 131.060920 117.1
[M+HCOO]- 193.061861 150.1
[M+CH3COO]- 207.077511 188.2
[M+Na-2H]- 169.038326 134.3
[M]+ 148.06311142 126.0
[M]- 148.06420858 126.0
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