CID 3080838

N-heptafluorobutyrylproline

Structural Information

Molecular Formula
C9H7ClF7NO2
SMILES
C1C[C@H](N(C1)C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)Cl
InChI
InChI=1S/C9H7ClF7NO2/c10-5(19)4-2-1-3-18(4)6(20)7(11,12)8(13,14)9(15,16)17/h4H,1-3H2/t4-/m0/s1
InChIKey
VMVIOLQWKUPXMI-BYPYZUCNSA-N
Compound name
(2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

36
Patents

329.00534 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01262 157.7
[M+Na]+ 351.99456 166.3
[M-H]- 327.99806 151.2
[M+NH4]+ 347.03916 172.5
[M+K]+ 367.96850 162.2
[M+H-H2O]+ 312.00260 147.9
[M+HCOO]- 374.00354 161.2
[M+CH3COO]- 388.01919 203.2
[M+Na-2H]- 349.98001 157.7
[M]+ 329.00479 148.1
[M]- 329.00589 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe