CID 6385137

Nsc683587

Structural Information

Molecular Formula
C26H41NO3S
SMILES
CCCCCCCCCCCCC/C=C/C1C(N1S(=O)C2=CC=C(C=C2)C)C(=O)OC
InChI
InChI=1S/C26H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(26(28)30-3)27(24)31(29)23-20-18-22(2)19-21-23/h16-21,24-25H,4-15H2,1-3H3/b17-16+
InChIKey
AZKUUQNZEQUQCQ-WUKNDPDISA-N
Compound name
methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.2807 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.28798 208.7
[M+Na]+ 470.26992 213.1
[M-H]- 446.27342 212.7
[M+NH4]+ 465.31452 213.0
[M+K]+ 486.24386 205.7
[M+H-H2O]+ 430.27796 199.2
[M+HCOO]- 492.27890 221.1
[M+CH3COO]- 506.29455 234.8
[M+Na-2H]- 468.25537 202.2
[M]+ 447.28015 219.9
[M]- 447.28125 219.9
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.