CID 2783096

Pentafluorophenyl 4-nitrobenzenesulfonate

Structural Information

Molecular Formula
C12H4F5NO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKey
DQKVZFMQPLLPMR-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentafluorophenyl) 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

368.97302 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.98030 166.8
[M+Na]+ 391.96224 177.8
[M-H]- 367.96574 168.4
[M+NH4]+ 387.00684 178.8
[M+K]+ 407.93618 168.5
[M+H-H2O]+ 351.97028 159.7
[M+HCOO]- 413.97122 181.3
[M+CH3COO]- 427.98687 206.7
[M+Na-2H]- 389.94769 169.3
[M]+ 368.97247 164.5
[M]- 368.97357 164.5
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