CID 3034923

Einecs 273-785-2

Structural Information

Molecular Formula
C19H13F19NO7PS
SMILES
CN(CCOP(=O)(O)O)S(=O)(=O)C1=CC=C(C=C1)O/C(=C(\C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)C(F)(F)F)/C(F)(F)F)/C(F)(F)F
InChI
InChI=1S/C19H13F19NO7PS/c1-39(6-7-45-47(40,41)42)48(43,44)9-4-2-8(3-5-9)46-11(14(23,24)25)10(13(20,21)22)12(17(30,31)32,15(26,27)18(33,34)35)16(28,29)19(36,37)38/h2-5H,6-7H2,1H3,(H2,40,41,42)/b11-10+
InChIKey
PUQQCLQURHMROM-ZHACJKMWSA-N
Compound name
2-[methyl-[4-[(E)-1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxyphenyl]sulfonylamino]ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

790.9847 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.99198 222.1
[M+Na]+ 813.97392 225.8
[M-H]- 789.97742 237.0
[M+NH4]+ 809.01852 237.7
[M+K]+ 829.94786 234.9
[M+H-H2O]+ 773.98196 204.5
[M+HCOO]- 835.98290 236.7
[M+CH3COO]- 849.99855 271.0
[M+Na-2H]- 811.95937 215.9
[M]+ 790.98415 220.8
[M]- 790.98525 220.8
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.