CID 200210

1,4-butylene-bis-phenyl isothiuronium dihydrobromide

Structural Information

Molecular Formula
C18H22N4S2
SMILES
C1=CC=C(C=C1)N=C(N)SCCCCSC(=NC2=CC=CC=C2)N
InChI
InChI=1S/C18H22N4S2/c19-17(21-15-9-3-1-4-10-15)23-13-7-8-14-24-18(20)22-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H2,19,21)(H2,20,22)
InChIKey
WYTDIJVOSQBKQJ-UHFFFAOYSA-N
Compound name
4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1286 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13588 180.5
[M+Na]+ 381.11782 183.5
[M-H]- 357.12132 186.6
[M+NH4]+ 376.16242 192.9
[M+K]+ 397.09176 176.3
[M+H-H2O]+ 341.12586 170.7
[M+HCOO]- 403.12680 196.2
[M+CH3COO]- 417.14245 222.7
[M+Na-2H]- 379.10327 181.6
[M]+ 358.12805 179.7
[M]- 358.12915 179.7
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.