CID 139594103

1840869-83-1

Structural Information

Molecular Formula
C44H58F4S2Sn2
SMILES
CCCCC(CC)CC1=C(C=C(C=C1F)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(C(=C5)F)CC(CC)CCCC)F)[Sn](C)(C)C)F
InChI
InChI=1S/C38H40F4S2.6CH3.2Sn/c1-5-9-11-23(7-3)17-29-31(39)19-25(20-32(29)40)35-27-13-15-44-38(27)36(28-14-16-43-37(28)35)26-21-33(41)30(34(42)22-26)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKey
CTCHWLBTPOXVNM-UHFFFAOYSA-N
Compound name
[4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.196 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.20328 323.9
[M+Na]+ 989.18522 328.7
[M-H]- 965.18872 327.3
[M+NH4]+ 984.22982 326.2
[M+K]+ 1005.1592 317.4
[M+H-H2O]+ 949.19326 311.0
[M+HCOO]- 1011.1942 320.6
[M+CH3COO]- 1025.2099 300.3
[M+Na-2H]- 987.17067 306.1
[M]+ 966.19545 334.0
[M]- 966.19655 334.0
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.