CID 6263734

Vat orange 5

Structural Information

Molecular Formula
C20H16O4S2
SMILES
CCOC1=CC2=C(C=C1)C(=O)/C(=C\3/C(=O)C4=C(S3)C=C(C=C4)OCC)/S2
InChI
InChI=1S/C20H16O4S2/c1-3-23-11-5-7-13-15(9-11)25-19(17(13)21)20-18(22)14-8-6-12(24-4-2)10-16(14)26-20/h5-10H,3-4H2,1-2H3/b20-19+
InChIKey
VMXWZRNWXZSSCE-FMQUCBEESA-N
Compound name
(2E)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

277
Patents

384.049 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.05628 189.8
[M+Na]+ 407.03822 200.6
[M-H]- 383.04172 198.9
[M+NH4]+ 402.08282 208.8
[M+K]+ 423.01216 194.7
[M+H-H2O]+ 367.04626 186.0
[M+HCOO]- 429.04720 201.8
[M+CH3COO]- 443.06285 201.2
[M+Na-2H]- 405.02367 186.9
[M]+ 384.04845 197.7
[M]- 384.04955 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe