CID 3089680

N-(perfluoroheptanoyl)-3-aminopropanoic acid

Structural Information

Molecular Formula
C10H6F13NO3
SMILES
C(CNC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C10H6F13NO3/c11-5(12,4(27)24-2-1-3(25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-2H2,(H,24,27)(H,25,26)
InChIKey
WRCYUMJBOHRCEH-UHFFFAOYSA-N
Compound name
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

435.014 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02128 159.2
[M+Na]+ 458.00322 167.0
[M-H]- 434.00672 167.7
[M+NH4]+ 453.04782 167.3
[M+K]+ 473.97716 170.3
[M+H-H2O]+ 418.01126 164.7
[M+HCOO]- 480.01220 174.2
[M+CH3COO]- 494.02785 225.4
[M+Na-2H]- 455.98867 157.7
[M]+ 435.01345 155.0
[M]- 435.01455 155.0
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.