CID 80509

Pseudourea, 2,2'-pentamethylenebis(2-thio-, dihydrobromide

Structural Information

Molecular Formula
C7H16N4S2
SMILES
C(CCSC(=N)N)CCSC(=N)N
InChI
InChI=1S/C7H16N4S2/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)
InChIKey
XLBLCLRBVDWBFV-UHFFFAOYSA-N
Compound name
5-carbamimidoylsulfanylpentyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

220.08163 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08891 145.5
[M+Na]+ 243.07085 148.4
[M-H]- 219.07435 143.3
[M+NH4]+ 238.11545 161.9
[M+K]+ 259.04479 143.2
[M+H-H2O]+ 203.07889 137.8
[M+HCOO]- 265.07983 157.4
[M+CH3COO]- 279.09548 195.9
[M+Na-2H]- 241.05630 144.0
[M]+ 220.08108 141.2
[M]- 220.08218 141.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe