CID 3478467

2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1h-pyrrol-3-yl}propan-1-one

Structural Information

Molecular Formula
C16H16ClF2NO2
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C(=O)C(C)Cl
InChI
InChI=1S/C16H16ClF2NO2/c1-9-8-14(15(21)10(2)17)11(3)20(9)12-4-6-13(7-5-12)22-16(18)19/h4-8,10,16H,1-3H3
InChIKey
DJCARZPPCAKQEL-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.08377 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09105 170.0
[M+Na]+ 350.07299 179.5
[M-H]- 326.07649 173.4
[M+NH4]+ 345.11759 185.7
[M+K]+ 366.04693 174.5
[M+H-H2O]+ 310.08103 161.6
[M+HCOO]- 372.08197 184.1
[M+CH3COO]- 386.09762 210.0
[M+Na-2H]- 348.05844 166.7
[M]+ 327.08322 173.1
[M]- 327.08432 173.1
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.