CID 145711368

Benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-tricarbaldehyde

Structural Information

Molecular Formula
C15H6O3S3
SMILES
C1=C(SC2=C1C3=C(C=C(S3)C=O)C4=C2C=C(S4)C=O)C=O
InChI
InChI=1S/C15H6O3S3/c16-4-7-1-10-13(19-7)11-3-9(6-18)21-15(11)12-2-8(5-17)20-14(10)12/h1-6H
InChIKey
VANOLPNZHSSDOC-UHFFFAOYSA-N
Compound name
3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-4,9,14-tricarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

329.9479 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.95518 176.6
[M+Na]+ 352.93712 194.5
[M-H]- 328.94062 185.7
[M+NH4]+ 347.98172 201.1
[M+K]+ 368.91106 188.0
[M+H-H2O]+ 312.94516 176.3
[M+HCOO]- 374.94610 190.7
[M+CH3COO]- 388.96175 191.1
[M+Na-2H]- 350.92257 177.9
[M]+ 329.94735 190.5
[M]- 329.94845 190.5
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