CID 12023

3-methylpyrrole

Structural Information

Molecular Formula
C5H7N
SMILES
CC1=CNC=C1
InChI
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
InChIKey
FEKWWZCCJDUWLY-UHFFFAOYSA-N
Compound name
3-methyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

9255
Patents

81.057846 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 82.065122 112.6
[M+Na]+ 104.04706 121.3
[M-H]- 80.050570 113.8
[M+NH4]+ 99.091669 136.5
[M+K]+ 120.02100 119.9
[M+H-H2O]+ 64.055106 107.4
[M+HCOO]- 126.05605 136.5
[M+CH3COO]- 140.07170 159.4
[M+Na-2H]- 102.03251 120.2
[M]+ 81.057297 110.4
[M]- 81.058395 110.4
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