CID 135419190

2-propenethioamide, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-cyano-, (e)-

Structural Information

Molecular Formula
C18H24N2OS
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C(\C#N)/C(=S)N
InChI
InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
InChIKey
XRZYELWZLNAXGE-KPKJPENVSA-N
Compound name
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

65
References

1522
Patents

316.16095 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16823 188.4
[M+Na]+ 339.15017 196.0
[M-H]- 315.15367 190.5
[M+NH4]+ 334.19477 201.5
[M+K]+ 355.12411 191.7
[M+H-H2O]+ 299.15821 176.5
[M+HCOO]- 361.15915 196.2
[M+CH3COO]- 375.17480 218.7
[M+Na-2H]- 337.13562 184.8
[M]+ 316.16040 183.4
[M]- 316.16150 183.4
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.