CID 3061507

79332-45-9

Structural Information

Molecular Formula
C34H31Cl6N3OS2
SMILES
CN1CCN(CC1)CC(=O)NCC(CC2=C(C(=CC(=C2)Cl)Cl)SC3=CC=C(C=C3)Cl)C4=C(C(=CC(=C4)Cl)Cl)SC5=CC=C(C=C5)Cl
InChI
InChI=1S/C34H31Cl6N3OS2/c1-42-10-12-43(13-11-42)20-32(44)41-19-22(29-16-26(38)18-31(40)34(29)46-28-8-4-24(36)5-9-28)14-21-15-25(37)17-30(39)33(21)45-27-6-2-23(35)3-7-27/h2-9,15-18,22H,10-14,19-20H2,1H3,(H,41,44)
InChIKey
PKAOLUFRCATSER-UHFFFAOYSA-N
Compound name
N-[2,3-bis[3,5-dichloro-2-(4-chlorophenyl)sulfanylphenyl]propyl]-2-(4-methylpiperazin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.00397 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.01125 239.6
[M+Na]+ 793.99319 242.1
[M-H]- 769.99669 242.4
[M+NH4]+ 789.03779 236.3
[M+K]+ 809.96713 237.5
[M+H-H2O]+ 754.00123 230.9
[M+HCOO]- 816.00217 217.3
[M+CH3COO]- 830.01782 238.8
[M+Na-2H]- 791.97864 229.8
[M]+ 771.00342 240.9
[M]- 771.00452 240.9
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

No patent data available for this compound.