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

10
Patents

185.06075 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.068026 137.4
[M+Na]+ 208.049968 148.3
[M-H]- 184.053474 140.4
[M+NH4]+ 203.094573 159.3
[M+K]+ 224.023908 144.9
[M+H-H2O]+ 168.058010 132.6
[M+HCOO]- 230.058951 156.1
[M+CH3COO]- 244.074601 183.3
[M+Na-2H]- 206.035416 139.5
[M]+ 185.06020142 141.5
[M]- 185.06129858 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