CID 2064111

1-methylpyrrole-2-carbonitrile

Structural Information

Molecular Formula
C6H6N2
SMILES
CN1C=CC=C1C#N
InChI
InChI=1S/C6H6N2/c1-8-4-2-3-6(8)5-7/h2-4H,1H3
InChIKey
JRQSGIQEBOZPHK-UHFFFAOYSA-N
Compound name
1-methylpyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

461
Patents

106.0531 Da
Monoisotopic Mass

0.7
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

literature stripe

Patent stripe

patents stripe