CID 172878

71701-32-1

Structural Information

Molecular Formula
C28H29N3O4S
SMILES
CCN(CCOC(=O)NC1=CC=CC=C1)C2=CC(=C(C=C2)C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)C)C
InChI
InChI=1S/C28H29N3O4S/c1-4-31(16-17-35-28(32)30-24-8-6-5-7-9-24)25-13-12-23(22(3)18-25)19-27(20-29)36(33,34)26-14-10-21(2)11-15-26/h5-15,18-19H,4,16-17H2,1-3H3,(H,30,32)
InChIKey
HMKGGKYUONJYEL-UHFFFAOYSA-N
Compound name
2-[4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]-N-ethyl-3-methylanilino]ethyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.18787 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.19515 217.5
[M+Na]+ 526.17709 227.6
[M+NH4]+ 521.22169 218.9
[M+K]+ 542.15103 216.4
[M-H]- 502.18059 214.9
[M+Na-2H]- 524.16254 222.2
[M]+ 503.18732 217.7
[M]- 503.18842 217.7
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.