CID 3682004

731002-00-9

Structural Information

Molecular Formula
C17H18ClNO3
SMILES
CC1=CC(=C(N1CC2COC3=CC=CC=C3O2)C)C(=O)CCl
InChI
InChI=1S/C17H18ClNO3/c1-11-7-14(15(20)8-18)12(2)19(11)9-13-10-21-16-5-3-4-6-17(16)22-13/h3-7,13H,8-10H2,1-2H3
InChIKey
GSFHOSYSNDVKNB-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

319.09753 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.104806 175.1
[M+Na]+ 342.086748 184.2
[M-H]- 318.090254 182.6
[M+NH4]+ 337.131353 189.5
[M+K]+ 358.060688 181.1
[M+H-H2O]+ 302.094790 168.2
[M+HCOO]- 364.095731 188.0
[M+CH3COO]- 378.111381 206.6
[M+Na-2H]- 340.072196 176.5
[M]+ 319.09698142 180.3
[M]- 319.09807858 180.3
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

No patent data available for this compound.