CID 5468578

Nsc671898

Structural Information

Molecular Formula
C24H14O4S
SMILES
C1C#C/C=C\C(C#CCS1)OC(=O)C2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H14O4S/c25-22-18-9-3-4-10-19(18)23(26)21-15-16(11-12-20(21)22)24(27)28-17-7-2-1-5-13-29-14-6-8-17/h2-4,7,9-12,15,17H,13-14H2/b7-2-
InChIKey
HPDKUMPHBWGGBY-UQCOIBPSSA-N
Compound name
[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] 9,10-dioxoanthracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.06128 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.06856 189.6
[M+Na]+ 421.05050 194.6
[M-H]- 397.05400 193.9
[M+NH4]+ 416.09510 199.7
[M+K]+ 437.02444 190.3
[M+H-H2O]+ 381.05854 184.5
[M+HCOO]- 443.05948 199.8
[M+CH3COO]- 457.07513 197.2
[M+Na-2H]- 419.03595 189.5
[M]+ 398.06073 186.8
[M]- 398.06183 186.8
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.