CID 3063401

2-(1,3-dithiol-2-ylidene)-1-(4-methoxyphenyl)-1,3-butanedione

Structural Information

Molecular Formula
C14H12O3S2
SMILES
CC(=O)C(=C1SC=CS1)C(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C14H12O3S2/c1-9(15)12(14-18-7-8-19-14)13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3
InChIKey
VFBCUVNRCVQOJD-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-1-(4-methoxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

292.0228 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03008 166.7
[M+Na]+ 315.01202 173.4
[M-H]- 291.01552 173.2
[M+NH4]+ 310.05662 184.2
[M+K]+ 330.98596 169.3
[M+H-H2O]+ 275.02006 160.8
[M+HCOO]- 337.02100 177.9
[M+CH3COO]- 351.03665 197.1
[M+Na-2H]- 312.99747 163.0
[M]+ 292.02225 169.4
[M]- 292.02335 169.4
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

patents stripe