CID 129866997

1252555-61-5

Structural Information

Molecular Formula
C70H90S2Sn2
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C=C(S5)[Sn](C)(C)C)C(C6=C4SC(=C6)[Sn](C)(C)C)(C7=CC=C(C=C7)CCCCCC)C8=CC=C(C=C8)CCCCCC)C9=CC=C(C=C9)CCCCCC
InChI
InChI=1S/C64H72S2.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)63(52-35-27-48(28-36-52)22-18-14-10-6-2)57-41-43-65-61(57)55-46-60-56(45-59(55)63)62-58(42-44-66-62)64(60,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;
InChIKey
CDIPDJJRVQRBAX-UHFFFAOYSA-N
Compound name
trimethyl-[9,9,18,18-tetrakis(4-hexylphenyl)-15-trimethylstannyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]stannane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

1234.4528 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.4601 373.1
[M+Na]+ 1257.4420 372.5
[M-H]- 1233.4455 385.4
[M+NH4]+ 1252.4866 372.6
[M+K]+ 1273.4160 362.6
[M+H-H2O]+ 1217.4501 362.2
[M+HCOO]- 1279.4510 370.9
[M+CH3COO]- 1293.4667 368.1
[M+Na-2H]- 1255.4275 355.0
[M]+ 1234.4523 386.7
[M]- 1234.4533 386.7
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.