CID 3569617

Hexakis(4-aminophenylthiomethyl)benzene

Structural Information

Molecular Formula
C48H48N6S6
SMILES
C1=CC(=CC=C1N)SCC2=C(C(=C(C(=C2CSC3=CC=C(C=C3)N)CSC4=CC=C(C=C4)N)CSC5=CC=C(C=C5)N)CSC6=CC=C(C=C6)N)CSC7=CC=C(C=C7)N
InChI
InChI=1S/C48H48N6S6/c49-31-1-13-37(14-2-31)55-25-43-44(26-56-38-15-3-32(50)4-16-38)46(28-58-40-19-7-34(52)8-20-40)48(30-60-42-23-11-36(54)12-24-42)47(29-59-41-21-9-35(53)10-22-41)45(43)27-57-39-17-5-33(51)6-18-39/h1-24H,25-30,49-54H2
InChIKey
PLNQGSOXZXVOKS-UHFFFAOYSA-N
Compound name
4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.2265 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.23378 250.7
[M+Na]+ 923.21572 252.3
[M-H]- 899.21922 253.1
[M+NH4]+ 918.26032 240.7
[M+K]+ 939.18966 231.6
[M+H-H2O]+ 883.22376 241.3
[M+HCOO]- 945.22470 242.4
[M+CH3COO]- 959.24035 246.4
[M+Na-2H]- 921.20117 261.4
[M]+ 900.22595 238.5
[M]- 900.22705 238.5
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.