CID 120457

1,4-butylene-bis-m-chlorophenyl isothiuronium dihydrobromide

Structural Information

Molecular Formula
C18H20Cl2N4S2
SMILES
C1=CC(=CC(=C1)Cl)N=C(N)SCCCCSC(=NC2=CC(=CC=C2)Cl)N
InChI
InChI=1S/C18H20Cl2N4S2/c19-13-5-3-7-15(11-13)23-17(21)25-9-1-2-10-26-18(22)24-16-8-4-6-14(20)12-16/h3-8,11-12H,1-2,9-10H2,(H2,21,23)(H2,22,24)
InChIKey
AROWNSUHTTVPAW-UHFFFAOYSA-N
Compound name
4-[N'-(3-chlorophenyl)carbamimidoyl]sulfanylbutyl N'-(3-chlorophenyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.05066 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05794 194.3
[M+Na]+ 449.03988 199.5
[M-H]- 425.04338 200.7
[M+NH4]+ 444.08448 206.0
[M+K]+ 465.01382 190.3
[M+H-H2O]+ 409.04792 187.3
[M+HCOO]- 471.04886 200.8
[M+CH3COO]- 485.06451 232.1
[M+Na-2H]- 447.02533 192.9
[M]+ 426.05011 197.7
[M]- 426.05121 197.7
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.