CID 3008293

2-cyclohexen-1-one, 4-[(2-hydroxyethoxy)methyl]-2-methyl-3-(phenylthio)-5-thioxo-

Structural Information

Molecular Formula
C16H18O3S2
SMILES
CC1=C(C(C(=S)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H18O3S2/c1-11-14(18)9-15(20)13(10-19-8-7-17)16(11)21-12-5-3-2-4-6-12/h2-6,13,17H,7-10H2,1H3
InChIKey
CZVXHAKDEHVVQO-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethoxymethyl)-2-methyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.06973 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07701 169.8
[M+Na]+ 345.05895 176.7
[M-H]- 321.06245 174.4
[M+NH4]+ 340.10355 184.3
[M+K]+ 361.03289 170.0
[M+H-H2O]+ 305.06699 163.0
[M+HCOO]- 367.06793 179.4
[M+CH3COO]- 381.08358 203.4
[M+Na-2H]- 343.04440 167.7
[M]+ 322.06918 172.4
[M]- 322.07028 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.