CID 2412322

731826-79-2

Structural Information

Molecular Formula
C16H16ClNO3
SMILES
CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)CCl
InChI
InChI=1S/C16H16ClNO3/c1-10-5-13(14(19)7-17)11(2)18(10)8-12-3-4-15-16(6-12)21-9-20-15/h3-6H,7-9H2,1-2H3
InChIKey
QRKFJGQGFQQWKF-UHFFFAOYSA-N
Compound name
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

305.08188 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08916 171.6
[M+Na]+ 328.07110 181.9
[M-H]- 304.07460 179.8
[M+NH4]+ 323.11570 188.5
[M+K]+ 344.04504 179.0
[M+H-H2O]+ 288.07914 166.1
[M+HCOO]- 350.08008 187.0
[M+CH3COO]- 364.09573 184.3
[M+Na-2H]- 326.05655 171.8
[M]+ 305.08133 178.6
[M]- 305.08243 178.6
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