CID 6448193

3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-(methylsulfonyl)-2-propenenitrile

Structural Information

Molecular Formula
C18H25NO3S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C(/C#N)\S(=O)(=O)C
InChI
InChI=1S/C18H25NO3S/c1-17(2,3)14-9-12(8-13(11-19)23(7,21)22)10-15(16(14)20)18(4,5)6/h8-10,20H,1-7H3/b13-8-
InChIKey
OLKUCMZBIVTUBY-JYRVWZFOSA-N
Compound name
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

335.15552 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16280 190.2
[M+Na]+ 358.14474 198.9
[M-H]- 334.14824 193.1
[M+NH4]+ 353.18934 203.1
[M+K]+ 374.11868 195.6
[M+H-H2O]+ 318.15278 178.7
[M+HCOO]- 380.15372 197.9
[M+CH3COO]- 394.16937 217.4
[M+Na-2H]- 356.13019 189.5
[M]+ 335.15497 188.8
[M]- 335.15607 188.8
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

patents stripe