CID 138394401

12:2 fluorotelomer thia ethanoamido propyl betaine

Structural Information

Molecular Formula
C23H22F25N2O3S
SMILES
C[N+](C)(CCCNC(=O)CSCCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C23H21F25N2O3S/c1-50(2,8-11(52)53)6-3-5-49-10(51)9-54-7-4-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h3-9H2,1-2H3,(H-,49,51,52,53)/p+1
InChIKey
DNBDZGIEFBKSNQ-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfanyl)acetyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

881.0952 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.10248 253.0
[M+Na]+ 904.08442 254.3
[M-H]- 880.08792 267.0
[M+NH4]+ 899.12902 265.5
[M+K]+ 920.05836 269.5
[M+H-H2O]+ 864.09246 234.4
[M+HCOO]- 926.09340 264.3
[M+CH3COO]- 940.10905 279.5
[M+Na-2H]- 902.06987 248.3
[M]+ 881.09465 249.2
[M]- 881.09575 249.2
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.