CID 3061505

Brn 4728133

Structural Information

Molecular Formula
C27H21Cl4NS2
SMILES
C1=CC=C(C=C1)SC2=C(C=C(C=C2Cl)Cl)CC(CN)C3=C(C(=CC(=C3)Cl)Cl)SC4=CC=CC=C4
InChI
InChI=1S/C27H21Cl4NS2/c28-19-12-17(26(24(30)14-19)33-21-7-3-1-4-8-21)11-18(16-32)23-13-20(29)15-25(31)27(23)34-22-9-5-2-6-10-22/h1-10,12-15,18H,11,16,32H2
InChIKey
FWJJQPFMUVSTAC-UHFFFAOYSA-N
Compound name
2,3-bis(3,5-dichloro-2-phenylsulfanylphenyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.98694 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.99422 214.4
[M+Na]+ 585.97616 222.3
[M-H]- 561.97966 222.3
[M+NH4]+ 581.02076 221.2
[M+K]+ 601.95010 212.5
[M+H-H2O]+ 545.98420 208.1
[M+HCOO]- 607.98514 207.1
[M+CH3COO]- 622.00079 220.1
[M+Na-2H]- 583.96161 209.5
[M]+ 562.98639 219.9
[M]- 562.98749 219.9
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