CID 3305109

331461-38-2

Structural Information

Molecular Formula
C23H37NO3S
SMILES
CCCCCCCCCCCCSCC(=O)NC1=CC=C(C=C1)C(=O)OCC
InChI
InChI=1S/C23H37NO3S/c1-3-5-6-7-8-9-10-11-12-13-18-28-19-22(25)24-21-16-14-20(15-17-21)23(26)27-4-2/h14-17H,3-13,18-19H2,1-2H3,(H,24,25)
InChIKey
DPBKXCQXLFMQCZ-UHFFFAOYSA-N
Compound name
ethyl 4-[(2-dodecylsulfanylacetyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.24942 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.256696 204.8
[M+Na]+ 430.238638 205.9
[M-H]- 406.242144 205.9
[M+NH4]+ 425.283243 215.6
[M+K]+ 446.212578 200.8
[M+H-H2O]+ 390.246680 195.7
[M+HCOO]- 452.247621 219.3
[M+CH3COO]- 466.263271 227.4
[M+Na-2H]- 428.224086 200.4
[M]+ 407.24887142 212.8
[M]- 407.24996858 212.8
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.