CID 361844

3,4-bis(2,2,3,3,4,4,4-heptafluorobutyl)-1h-pyrrole-2,5-dicarboxylic acid

Structural Information

Molecular Formula
C14H7F14NO4
SMILES
C(C1=C(NC(=C1CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O)C(=O)O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H7F14NO4/c15-9(16,11(19,20)13(23,24)25)1-3-4(6(8(32)33)29-5(3)7(30)31)2-10(17,18)12(21,22)14(26,27)28/h29H,1-2H2,(H,30,31)(H,32,33)
InChIKey
GALFVTLALVXPCQ-UHFFFAOYSA-N
Compound name
3,4-bis(2,2,3,3,4,4,4-heptafluorobutyl)-1H-pyrrole-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

519.01514 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.02242 195.7
[M+Na]+ 542.00436 204.3
[M-H]- 518.00786 174.5
[M+NH4]+ 537.04896 174.2
[M+K]+ 557.97830 199.6
[M+H-H2O]+ 502.01240 182.2
[M+HCOO]- 564.01334 183.4
[M+CH3COO]- 578.02899 233.4
[M+Na-2H]- 539.98981 194.4
[M]+ 519.01459 174.6
[M]- 519.01569 174.6
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