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

7
Patents

1234.4528 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.4601 369.9
[M+Na]+ 1257.4420 382.3
[M+NH4]+ 1252.4866 378.3
[M+K]+ 1273.4160 364.2
[M-H]- 1233.4455 380.5
[M+Na-2H]- 1255.4275 375.5
[M]+ 1234.4523 376.6
[M]- 1234.4533 376.6
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