CID 113304

63498-28-2

Structural Information

Molecular Formula
C16H18N4OS2
SMILES
C1=CC(=CC=C1CSC(=N)N)OC2=CC=C(C=C2)CSC(=N)N
InChI
InChI=1S/C16H18N4OS2/c17-15(18)22-9-11-1-5-13(6-2-11)21-14-7-3-12(4-8-14)10-23-16(19)20/h1-8H,9-10H2,(H3,17,18)(H3,19,20)
InChIKey
FFBUNJWRJDJCFF-UHFFFAOYSA-N
Compound name
[4-[4-(carbamimidoylsulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0922 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09948 174.8
[M+Na]+ 369.08142 178.9
[M-H]- 345.08492 179.0
[M+NH4]+ 364.12602 186.4
[M+K]+ 385.05536 171.0
[M+H-H2O]+ 329.08946 166.1
[M+HCOO]- 391.09040 188.3
[M+CH3COO]- 405.10605 218.2
[M+Na-2H]- 367.06687 175.0
[M]+ 346.09165 172.0
[M]- 346.09275 172.0
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

patents stripe