CID 255664

2-chloro-1-(1h-pyrrol-2-yl)ethan-1-one

Structural Information

Molecular Formula
C6H6ClNO
SMILES
C1=CNC(=C1)C(=O)CCl
InChI
InChI=1S/C6H6ClNO/c7-4-6(9)5-2-1-3-8-5/h1-3,8H,4H2
InChIKey
QWNLFQDHVIUYBL-UHFFFAOYSA-N
Compound name
2-chloro-1-(1H-pyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

143.0138 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.02108 126.4
[M+Na]+ 166.00302 135.3
[M-H]- 142.00652 127.3
[M+NH4]+ 161.04762 148.3
[M+K]+ 181.97696 131.7
[M+H-H2O]+ 126.01106 121.3
[M+HCOO]- 188.01200 144.6
[M+CH3COO]- 202.02765 168.2
[M+Na-2H]- 163.98847 131.5
[M]+ 143.01325 126.3
[M]- 143.01435 126.3
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