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

122
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 118.1
[M+Na]+ 129.04232 129.4
[M-H]- 105.04582 120.4
[M+NH4]+ 124.08692 139.3
[M+K]+ 145.01626 127.4
[M+H-H2O]+ 89.050360 105.6
[M+HCOO]- 151.05130 139.3
[M+CH3COO]- 165.06695 181.1
[M+Na-2H]- 127.02777 124.6
[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

No literature data available for this compound.

Patent stripe

patents stripe