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

5
Patents

305.08188 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.089156 171.6
[M+Na]+ 328.071098 181.9
[M-H]- 304.074604 179.8
[M+NH4]+ 323.115703 188.5
[M+K]+ 344.045038 179.0
[M+H-H2O]+ 288.079140 166.1
[M+HCOO]- 350.080081 187.0
[M+CH3COO]- 364.095731 184.3
[M+Na-2H]- 326.056546 171.8
[M]+ 305.08133142 178.6
[M]- 305.08242858 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