CID 3070108

Ethyl 11-(((3-nitrophenyl)sulfonyl)amino)undecanoate

Structural Information

Molecular Formula
C19H30N2O6S
SMILES
CCOC(=O)CCCCCCCCCCNS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C19H30N2O6S/c1-2-27-19(22)14-9-7-5-3-4-6-8-10-15-20-28(25,26)18-13-11-12-17(16-18)21(23)24/h11-13,16,20H,2-10,14-15H2,1H3
InChIKey
WMPUJGMAUZTNSN-UHFFFAOYSA-N
Compound name
ethyl 11-[(3-nitrophenyl)sulfonylamino]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.18246 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18974 199.2
[M+Na]+ 437.17168 200.5
[M-H]- 413.17518 200.9
[M+NH4]+ 432.21628 208.6
[M+K]+ 453.14562 192.4
[M+H-H2O]+ 397.17972 194.9
[M+HCOO]- 459.18066 215.7
[M+CH3COO]- 473.19631 218.0
[M+Na-2H]- 435.15713 201.4
[M]+ 414.18191 204.4
[M]- 414.18301 204.4
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.