CID 417470

Nsc91878

Structural Information

Molecular Formula
C24H24Cl2N2S
SMILES
C1CN(C(N(C1)CC2=CC=C(C=C2)Cl)C3=CC=CC=C3S)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H24Cl2N2S/c25-20-10-6-18(7-11-20)16-27-14-3-15-28(17-19-8-12-21(26)13-9-19)24(27)22-4-1-2-5-23(22)29/h1-2,4-13,24,29H,3,14-17H2
InChIKey
ZCKUFOFFMUAGJA-UHFFFAOYSA-N
Compound name
2-[1,3-bis[(4-chlorophenyl)methyl]-1,3-diazinan-2-yl]benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.10373 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11101 202.5
[M+Na]+ 465.09295 210.1
[M-H]- 441.09645 210.5
[M+NH4]+ 460.13755 210.7
[M+K]+ 481.06689 200.3
[M+H-H2O]+ 425.10099 191.5
[M+HCOO]- 487.10193 204.5
[M+CH3COO]- 501.11758 209.9
[M+Na-2H]- 463.07840 199.7
[M]+ 442.10318 204.0
[M]- 442.10428 204.0
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.