CID 120403

Ethylene-bis-m-chlorophenyl isothiuronium dihydrobromide

Structural Information

Molecular Formula
C16H16Cl2N4S2
SMILES
C1=CC(=CC(=C1)Cl)N=C(N)SCCSC(=NC2=CC(=CC=C2)Cl)N
InChI
InChI=1S/C16H16Cl2N4S2/c17-11-3-1-5-13(9-11)21-15(19)23-7-8-24-16(20)22-14-6-2-4-12(18)10-14/h1-6,9-10H,7-8H2,(H2,19,21)(H2,20,22)
InChIKey
VATVWUZBDXZTSZ-UHFFFAOYSA-N
Compound name
2-[N'-(3-chlorophenyl)carbamimidoyl]sulfanylethyl N'-(3-chlorophenyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.01935 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.02663 186.5
[M+Na]+ 421.00857 192.5
[M-H]- 397.01207 193.2
[M+NH4]+ 416.05317 199.3
[M+K]+ 436.98251 183.7
[M+H-H2O]+ 381.01661 179.8
[M+HCOO]- 443.01755 193.5
[M+CH3COO]- 457.03320 226.4
[M+Na-2H]- 418.99402 185.8
[M]+ 398.01880 189.2
[M]- 398.01990 189.2
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.