CID 117976231

1681007-44-2

Structural Information

Molecular Formula
C52H60N6S4
SMILES
CCCCCCCCCCCCC1=C(C=CC(=C1)C2=CC=C(S2)C3=C4C(=C(C5=NSN=C35)C6=CC=C(S6)C7=CC(=C(C=C7)C#N)CCCCCCCCCCCC)N=S=N4)C#N
InChI
InChI=1S/C52H60N6S4/c1-3-5-7-9-11-13-15-17-19-21-23-37-33-39(25-27-41(37)35-53)43-29-31-45(59-43)47-49-51(57-61-55-49)48(52-50(47)56-62-58-52)46-32-30-44(60-46)40-26-28-42(36-54)38(34-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-34H,3-24H2,1-2H3
InChIKey
JGTAHXKMXPGCMD-UHFFFAOYSA-N
Compound name
4-[5-[8-[5-(4-cyano-3-dodecylphenyl)thiophen-2-yl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-2-dodecylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

896.3762 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.38348 278.5
[M+Na]+ 919.36542 290.5
[M-H]- 895.36892 284.1
[M+NH4]+ 914.41002 278.1
[M+K]+ 935.33936 278.1
[M+H-H2O]+ 879.37346 265.2
[M+HCOO]- 941.37440 274.7
[M+CH3COO]- 955.39005 277.2
[M+Na-2H]- 917.35087 268.0
[M]+ 896.37565 280.4
[M]- 896.37675 280.4
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

patents stripe