CID 2405935

2-chloro-1-(1,2,5-trimethyl-1h-pyrrol-3-yl)ethan-1-one

Structural Information

Molecular Formula
C9H12ClNO
SMILES
CC1=CC(=C(N1C)C)C(=O)CCl
InChI
InChI=1S/C9H12ClNO/c1-6-4-8(9(12)5-10)7(2)11(6)3/h4H,5H2,1-3H3
InChIKey
KINLEKFUTAPEHI-UHFFFAOYSA-N
Compound name
2-chloro-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

185.06075 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06803 137.4
[M+Na]+ 208.04997 148.3
[M-H]- 184.05347 140.4
[M+NH4]+ 203.09457 159.3
[M+K]+ 224.02391 144.9
[M+H-H2O]+ 168.05801 132.6
[M+HCOO]- 230.05895 156.1
[M+CH3COO]- 244.07460 183.3
[M+Na-2H]- 206.03542 139.5
[M]+ 185.06020 141.5
[M]- 185.06130 141.5
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