CID 6475003

Nsc670052

Structural Information

Molecular Formula
C25H28O7S
SMILES
COC1=C(C(=C(C=C1)/C=C/2\CSC/C(=C/C3=C(C(=C(C=C3)OC)OC)OC)/C2=O)OC)OC
InChI
InChI=1S/C25H28O7S/c1-27-19-9-7-15(22(29-3)24(19)31-5)11-17-13-33-14-18(21(17)26)12-16-8-10-20(28-2)25(32-6)23(16)30-4/h7-12H,13-14H2,1-6H3/b17-11-,18-12+
InChIKey
ZMHGZRIEKXTPDW-MJZABRMRSA-N
Compound name
(3E,5Z)-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

472.15558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16286 210.8
[M+Na]+ 495.14480 217.2
[M-H]- 471.14830 220.3
[M+NH4]+ 490.18940 219.5
[M+K]+ 511.11874 213.6
[M+H-H2O]+ 455.15284 200.9
[M+HCOO]- 517.15378 225.1
[M+CH3COO]- 531.16943 236.3
[M+Na-2H]- 493.13025 206.1
[M]+ 472.15503 219.8
[M]- 472.15613 219.8
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

No patent data available for this compound.