CID 106304

67990-09-4

Structural Information

Molecular Formula
C20H35NO4S
SMILES
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)O)N
InChI
InChI=1S/C20H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20-15-14-18(17-19(20)21)26(22,23)24/h14-15,17H,2-13,16,21H2,1H3,(H,22,23,24)
InChIKey
MFFSQRHEURWEHI-UHFFFAOYSA-N
Compound name
3-amino-4-tetradecoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.22867 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.23595 194.8
[M+Na]+ 408.21789 198.1
[M-H]- 384.22139 194.8
[M+NH4]+ 403.26249 205.8
[M+K]+ 424.19183 192.5
[M+H-H2O]+ 368.22593 186.8
[M+HCOO]- 430.22687 208.8
[M+CH3COO]- 444.24252 219.1
[M+Na-2H]- 406.20334 193.1
[M]+ 385.22812 201.5
[M]- 385.22922 201.5
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