CID 3065140

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

Structural Information

Molecular Formula
C17H12O2S2
SMILES
CC(=O)C(=C1SC=CS1)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H12O2S2/c1-11(18)15(17-20-9-10-21-17)16(19)14-8-4-6-12-5-2-3-7-13(12)14/h2-10H,1H3
InChIKey
HLAFALSFIDTPFK-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-1-naphthalen-1-ylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

312.02786 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03514 166.1
[M+Na]+ 335.01708 177.5
[M+NH4]+ 330.06168 175.3
[M+K]+ 350.99102 168.8
[M-H]- 311.02058 170.0
[M+Na-2H]- 333.00253 172.1
[M]+ 312.02731 169.7
[M]- 312.02841 169.7
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