CID 6478651

(e)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C16H13NO2S
SMILES
COC1=CC=C(C=C1)/C=C(\C#N)/SC2=CC=CC=C2O
InChI
InChI=1S/C16H13NO2S/c1-19-13-8-6-12(7-9-13)10-14(11-17)20-16-5-3-2-4-15(16)18/h2-10,18H,1H3/b14-10+
InChIKey
VSDQWHNELZQLCJ-GXDHUFHOSA-N
Compound name
(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0667 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07398 171.9
[M+Na]+ 306.05592 181.9
[M-H]- 282.05942 176.8
[M+NH4]+ 301.10052 186.1
[M+K]+ 322.02986 175.5
[M+H-H2O]+ 266.06396 158.6
[M+HCOO]- 328.06490 185.4
[M+CH3COO]- 342.08055 206.7
[M+Na-2H]- 304.04137 172.4
[M]+ 283.06615 168.9
[M]- 283.06725 168.9
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.