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]+ 320.10481 175.1
[M+Na]+ 342.08675 184.2
[M-H]- 318.09025 182.6
[M+NH4]+ 337.13135 189.5
[M+K]+ 358.06069 181.1
[M+H-H2O]+ 302.09479 168.2
[M+HCOO]- 364.09573 188.0
[M+CH3COO]- 378.11138 206.6
[M+Na-2H]- 340.07220 176.5
[M]+ 319.09698 180.3
[M]- 319.09808 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.