CID 6447932

2-propenamide, 2-cyano-3-(3-(((4-(1,1-dimethylethyl)phenyl)thio)methyl)-5-ethoxy-4-hydroxyphenyl)-

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)C(C)(C)C)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C23H26N2O3S/c1-5-28-20-12-15(10-16(13-24)22(25)27)11-17(21(20)26)14-29-19-8-6-18(7-9-19)23(2,3)4/h6-12,26H,5,14H2,1-4H3,(H2,25,27)/b16-10+
InChIKey
QTZMWJRMVMDXRJ-MHWRWJLKSA-N
Compound name
(E)-3-[3-[(4-tert-butylphenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]-2-cyanoprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1664 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 210.7
[M+Na]+ 433.15562 217.8
[M-H]- 409.15912 214.4
[M+NH4]+ 428.20022 219.6
[M+K]+ 449.12956 211.9
[M+H-H2O]+ 393.16366 196.5
[M+HCOO]- 455.16460 220.0
[M+CH3COO]- 469.18025 233.3
[M+Na-2H]- 431.14107 206.1
[M]+ 410.16585 208.2
[M]- 410.16695 208.2
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.