CID 3614231

554405-86-6

Structural Information

Molecular Formula
C12H18ClNO2
SMILES
CC1=CC(=C(N1C(C)COC)C)C(=O)CCl
InChI
InChI=1S/C12H18ClNO2/c1-8-5-11(12(15)6-13)10(3)14(8)9(2)7-16-4/h5,9H,6-7H2,1-4H3
InChIKey
XGSDKZPTNPJMEY-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.1026 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10988 154.1
[M+Na]+ 266.09182 163.4
[M-H]- 242.09532 156.8
[M+NH4]+ 261.13642 173.7
[M+K]+ 282.06576 160.2
[M+H-H2O]+ 226.09986 148.8
[M+HCOO]- 288.10080 171.2
[M+CH3COO]- 302.11645 195.1
[M+Na-2H]- 264.07727 153.6
[M]+ 243.10205 160.3
[M]- 243.10315 160.3
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

No patent data available for this compound.