CID 5130516

4-(hexadecyloxy)-3-nitrobenzenesulfonyl fluoride

Structural Information

Molecular Formula
C22H36FNO5S
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)F)[N+](=O)[O-]
InChI
InChI=1S/C22H36FNO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(23,27)28)19-21(22)24(25)26/h16-17,19H,2-15,18H2,1H3
InChIKey
XDMSIVIJWGOHEH-UHFFFAOYSA-N
Compound name
4-hexadecoxy-3-nitrobenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.22983 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23711 210.5
[M+Na]+ 468.21905 212.7
[M-H]- 444.22255 210.8
[M+NH4]+ 463.26365 212.1
[M+K]+ 484.19299 203.1
[M+H-H2O]+ 428.22709 205.4
[M+HCOO]- 490.22803 229.3
[M+CH3COO]- 504.24368 224.8
[M+Na-2H]- 466.20450 210.1
[M]+ 445.22928 217.1
[M]- 445.23038 217.1
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

patents stripe