CID 3063397

1,3-butanedione, 2-(1,3-dithiol-2-ylidene)-1-phenyl-

Structural Information

Molecular Formula
C13H10O2S2
SMILES
CC(=O)C(=C1SC=CS1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H10O2S2/c1-9(14)11(13-16-7-8-17-13)12(15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
JNTDCBXKTLYCCL-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

262.0122 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.01948 159.7
[M+Na]+ 285.00142 166.4
[M-H]- 261.00492 166.2
[M+NH4]+ 280.04602 178.3
[M+K]+ 300.97536 161.9
[M+H-H2O]+ 245.00946 153.9
[M+HCOO]- 307.01040 171.0
[M+CH3COO]- 321.02605 191.1
[M+Na-2H]- 282.98687 156.7
[M]+ 262.01165 160.3
[M]- 262.01275 160.3
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