CID 3744289

743453-21-6

Structural Information

Molecular Formula
C12H18ClNO2
SMILES
CC1=CC(=C(N1CCCOC)C)C(=O)CCl
InChI
InChI=1S/C12H18ClNO2/c1-9-7-11(12(15)8-13)10(2)14(9)5-4-6-16-3/h7H,4-6,8H2,1-3H3
InChIKey
DBKCEMSBVAHIIJ-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-(3-methoxypropyl)-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

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10988 154.5
[M+Na]+ 266.09182 164.0
[M-H]- 242.09532 157.0
[M+NH4]+ 261.13642 174.0
[M+K]+ 282.06576 160.3
[M+H-H2O]+ 226.09986 148.9
[M+HCOO]- 288.10080 172.5
[M+CH3COO]- 302.11645 194.3
[M+Na-2H]- 264.07727 155.0
[M]+ 243.10205 161.2
[M]- 243.10315 161.2
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.