CID 146013205

1701403-89-5

Structural Information

Molecular Formula
C44H58S6Sn2
SMILES
CCCCCCCCC1=CC=C(S1)C2=C3C4=C(C=C(S4)[Sn](C)(C)C)SC3=C(C5=C2SC6=C5SC(=C6)[Sn](C)(C)C)C7=CC=C(S7)CCCCCCCC
InChI
InChI=1S/C38H40S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-25-17-19-27(41-25)31-33-35-29(21-23-39-35)44-38(33)32(34-36-30(22-24-40-36)43-37(31)34)28-20-18-26(42-28)16-14-12-10-8-6-4-2;;;;;;;;/h17-22H,3-16H2,1-2H3;6*1H3;;
InChIKey
IFFZCOFEFJOALM-UHFFFAOYSA-N
Compound name
[2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1018.0907 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.0980 319.9
[M+Na]+ 1041.0799 332.3
[M-H]- 1017.0834 328.9
[M+NH4]+ 1036.1245 330.7
[M+K]+ 1057.0539 324.4
[M+H-H2O]+ 1001.0880 324.2
[M+HCOO]- 1063.0889 315.6
[M+CH3COO]- 1077.1046 321.3
[M+Na-2H]- 1039.0654 315.1
[M]+ 1018.0902 332.6
[M]- 1018.0912 332.6
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.