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]+ 278.04103 150.4
[M+Na]+ 300.02297 160.8
[M-H]- 276.02647 143.3
[M+NH4]+ 295.06757 166.3
[M+K]+ 315.99691 156.6
[M+H-H2O]+ 260.03101 140.2
[M+HCOO]- 322.03195 160.9
[M+CH3COO]- 336.04760 195.5
[M+Na-2H]- 298.00842 153.0
[M]+ 277.03320 140.4
[M]- 277.03430 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.