CID 3065142

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

Structural Information

Molecular Formula
C13H10O3S2
SMILES
CC(=O)C(=C1SC=CS1)C(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C13H10O3S2/c1-8(14)11(13-17-6-7-18-13)12(16)9-2-4-10(15)5-3-9/h2-7,15H,1H3
InChIKey
RLBYFLHVXMRYDZ-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-1-(4-hydroxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

278.00714 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01442 162.3
[M+Na]+ 300.99636 168.9
[M-H]- 276.99986 167.5
[M+NH4]+ 296.04096 179.6
[M+K]+ 316.97030 164.1
[M+H-H2O]+ 261.00440 156.8
[M+HCOO]- 323.00534 172.2
[M+CH3COO]- 337.02099 191.8
[M+Na-2H]- 298.98181 158.7
[M]+ 278.00659 162.8
[M]- 278.00769 162.8
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