CID 12730479

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

Structural Information

Molecular Formula
C6H6N2
SMILES
CN1C=CC(=C1)C#N
InChI
InChI=1S/C6H6N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,1H3
InChIKey
VZSLEHOZJCZYJD-UHFFFAOYSA-N
Compound name
1-methylpyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
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 118.1
[M+Na]+ 129.042318 129.4
[M-H]- 105.045824 120.4
[M+NH4]+ 124.086923 139.3
[M+K]+ 145.016258 127.4
[M+H-H2O]+ 89.050360 105.6
[M+HCOO]- 151.051301 139.3
[M+CH3COO]- 165.066951 181.1
[M+Na-2H]- 127.027766 124.6
[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