CID 3797915

4-methyl-1h-pyrrole-3-carbonitrile

Structural Information

Molecular Formula
C6H6N2
SMILES
CC1=CNC=C1C#N
InChI
InChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3
InChIKey
XFDDOTKUCLKYAV-UHFFFAOYSA-N
Compound name
4-methyl-1H-pyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

106.0531 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06038 119.9
[M+Na]+ 129.04232 130.7
[M-H]- 105.04582 120.9
[M+NH4]+ 124.08692 140.4
[M+K]+ 145.01626 128.0
[M+H-H2O]+ 89.050360 107.6
[M+HCOO]- 151.05130 139.7
[M+CH3COO]- 165.06695 178.7
[M+Na-2H]- 127.02777 125.8
[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