CID 16228491

2,5-dimethyl-1-(2,3,4-trifluorophenyl)-1h-pyrrole-3-carbaldehyde

Structural Information

Molecular Formula
C13H10F3NO
SMILES
CC1=CC(=C(N1C2=C(C(=C(C=C2)F)F)F)C)C=O
InChI
InChI=1S/C13H10F3NO/c1-7-5-9(6-18)8(2)17(7)11-4-3-10(14)12(15)13(11)16/h3-6H,1-2H3
InChIKey
ZKNITCGSHSEZJE-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

253.07144 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.07872 149.2
[M+Na]+ 276.06066 162.3
[M-H]- 252.06416 152.5
[M+NH4]+ 271.10526 168.0
[M+K]+ 292.03460 157.2
[M+H-H2O]+ 236.06870 140.2
[M+HCOO]- 298.06964 170.6
[M+CH3COO]- 312.08529 197.9
[M+Na-2H]- 274.04611 149.4
[M]+ 253.07089 149.1
[M]- 253.07199 149.1
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

patents stripe