CID 3065141

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

Structural Information

Molecular Formula
C17H12O2S2
SMILES
CC(=O)C(=C1SC=CS1)C(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H12O2S2/c1-11(18)15(17-20-8-9-21-17)16(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,1H3
InChIKey
NEARYHLQFDTAGP-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-1-naphthalen-2-ylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 171.4
[M+Na]+ 335.01708 178.5
[M-H]- 311.02058 178.5
[M+NH4]+ 330.06168 189.1
[M+K]+ 350.99102 173.0
[M+H-H2O]+ 295.02512 165.8
[M+HCOO]- 357.02606 181.5
[M+CH3COO]- 371.04171 182.1
[M+Na-2H]- 333.00253 169.6
[M]+ 312.02731 172.9
[M]- 312.02841 172.9
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

patents stripe