CID 12489

2-methyl-1h-pyrrole

Structural Information

Molecular Formula
C5H7N
SMILES
CC1=CC=CN1
InChI
InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
InChIKey
TVCXVUHHCUYLGX-UHFFFAOYSA-N
Compound name
2-methyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

5913
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 113.3
[M+Na]+ 104.04706 125.3
[M+NH4]+ 99.091669 122.7
[M+K]+ 120.02100 120.9
[M-H]- 80.050570 114.6
[M+Na-2H]- 102.03251 120.2
[M]+ 81.057297 115.2
[M]- 81.058395 115.2
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