CID 4147510

4-(hexadecylthio)metanilyl fluoride

Structural Information

Molecular Formula
C22H38FNO2S2
SMILES
CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)S(=O)(=O)F)N
InChI
InChI=1S/C22H38FNO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-22-17-16-20(19-21(22)24)28(23,25)26/h16-17,19H,2-15,18,24H2,1H3
InChIKey
CNQWMIBHLGBOCY-UHFFFAOYSA-N
Compound name
3-amino-4-hexadecylsulfanylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.2328 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.24008 202.4
[M+Na]+ 454.22202 205.4
[M-H]- 430.22552 201.5
[M+NH4]+ 449.26662 212.5
[M+K]+ 470.19596 196.9
[M+H-H2O]+ 414.23006 193.0
[M+HCOO]- 476.23100 210.1
[M+CH3COO]- 490.24665 229.8
[M+Na-2H]- 452.20747 198.0
[M]+ 431.23225 208.3
[M]- 431.23335 208.3
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