CID 16228447

1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1h-pyrrole-3-carbaldehyde

Structural Information

Molecular Formula
C14H13F2NO2
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C=O
InChI
InChI=1S/C14H13F2NO2/c1-9-7-11(8-18)10(2)17(9)12-3-5-13(6-4-12)19-14(15)16/h3-8,14H,1-2H3
InChIKey
NUDQXWJVLHVXDT-UHFFFAOYSA-N
Compound name
1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.09143 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09871 155.5
[M+Na]+ 288.08065 165.7
[M-H]- 264.08415 159.3
[M+NH4]+ 283.12525 173.0
[M+K]+ 304.05459 162.0
[M+H-H2O]+ 248.08869 146.6
[M+HCOO]- 310.08963 176.9
[M+CH3COO]- 324.10528 198.6
[M+Na-2H]- 286.06610 155.9
[M]+ 265.09088 156.8
[M]- 265.09198 156.8
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.