CID 85604273

3-(heptafluoropropyl)-5-methyl-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C9H6F7NO
SMILES
CC1=CC(=C(N1)C=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H6F7NO/c1-4-2-5(6(3-18)17-4)7(10,11)8(12,13)9(14,15)16/h2-3,17H,1H3
InChIKey
UNGNFRUVFWDOJY-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.03375 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.041026 150.4
[M+Na]+ 300.022968 160.8
[M-H]- 276.026474 143.3
[M+NH4]+ 295.067573 166.3
[M+K]+ 315.996908 156.6
[M+H-H2O]+ 260.031010 140.2
[M+HCOO]- 322.031951 160.9
[M+CH3COO]- 336.047601 195.5
[M+Na-2H]- 298.008416 153.0
[M]+ 277.03320142 140.4
[M]- 277.03429858 140.4
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.