CID 139597068

(6-carboxy-perfluorohexyl)pentafluorosulfur

Structural Information

Molecular Formula
C7HF17O2S
SMILES
C(=O)(C(C(C(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C7HF17O2S/c8-2(9,1(25)26)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)27(20,21,22,23)24/h(H,25,26)
InChIKey
SGUMXOFIZUPKSF-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-(pentafluoro-lambda6-sulfanyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

471.94257 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.94985 175.0
[M+Na]+ 494.93179 184.3
[M-H]- 470.93529 164.8
[M+NH4]+ 489.97639 168.8
[M+K]+ 510.90573 180.0
[M+H-H2O]+ 454.93983 159.7
[M+HCOO]- 516.94077 177.5
[M+CH3COO]- 530.95642 227.7
[M+Na-2H]- 492.91724 173.3
[M]+ 471.94202 150.7
[M]- 471.94312 150.7
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.