CID 84655824

1-methyl-4-(trifluoromethyl)-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C7H6F3NO
SMILES
CN1C=C(C=C1C=O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO/c1-11-3-5(7(8,9)10)2-6(11)4-12/h2-4H,1H3
InChIKey
WMKNOBJJKLPELQ-UHFFFAOYSA-N
Compound name
1-methyl-4-(trifluoromethyl)pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.04015 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.047426 129.7
[M+Na]+ 200.029368 140.7
[M-H]- 176.032874 129.0
[M+NH4]+ 195.073973 150.9
[M+K]+ 216.003308 138.5
[M+H-H2O]+ 160.037410 122.1
[M+HCOO]- 222.038351 150.0
[M+CH3COO]- 236.054001 179.4
[M+Na-2H]- 198.014816 134.4
[M]+ 177.03960142 127.5
[M]- 177.04069858 127.5
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.