CID 1331

S,s'-(1,3-phenylene-bis(1,2-ethanediyl))bis-isothiourea

Structural Information

Molecular Formula
C12H18N4S2
SMILES
C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N
InChI
InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
InChIKey
YEUSLPIIQGZHQB-UHFFFAOYSA-N
Compound name
2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

100
Patents

282.0973 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10458 160.1
[M+Na]+ 305.08652 163.6
[M-H]- 281.09002 161.1
[M+NH4]+ 300.13112 174.4
[M+K]+ 321.06046 156.6
[M+H-H2O]+ 265.09456 152.0
[M+HCOO]- 327.09550 172.7
[M+CH3COO]- 341.11115 207.3
[M+Na-2H]- 303.07197 159.2
[M]+ 282.09675 156.2
[M]- 282.09785 156.2
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