CID 200176

2,2'-pentamethylenebis(1-phenyl-2-thiopseudourea) dihydrobromide

Structural Information

Molecular Formula
C19H24N4S2
SMILES
C1=CC=C(C=C1)N=C(N)SCCCCCSC(=NC2=CC=CC=C2)N
InChI
InChI=1S/C19H24N4S2/c20-18(22-16-10-4-1-5-11-16)24-14-8-3-9-15-25-19(21)23-17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H2,20,22)(H2,21,23)
InChIKey
CYFFTDPDDQKUDA-UHFFFAOYSA-N
Compound name
5-(N'-phenylcarbamimidoyl)sulfanylpentyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.14423 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15151 184.4
[M+Na]+ 395.13345 187.0
[M-H]- 371.13695 190.3
[M+NH4]+ 390.17805 196.2
[M+K]+ 411.10739 179.6
[M+H-H2O]+ 355.14149 174.4
[M+HCOO]- 417.14243 199.8
[M+CH3COO]- 431.15808 225.6
[M+Na-2H]- 393.11890 185.1
[M]+ 372.14368 183.9
[M]- 372.14478 183.9
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.