CID 169977

37847-87-3

Structural Information

Molecular Formula
C14H14N4S2
SMILES
C1=CC=C(C=C1)N=C(N)SSC(=NC2=CC=CC=C2)N
InChI
InChI=1S/C14H14N4S2/c15-13(17-11-7-3-1-4-8-11)19-20-14(16)18-12-9-5-2-6-10-12/h1-10H,(H2,15,17)(H2,16,18)
InChIKey
CZKMHYBROYUFDV-UHFFFAOYSA-N
Compound name
(N'-phenylcarbamimidoyl)sulfanyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

302.06598 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.073256 164.9
[M+Na]+ 325.055198 169.8
[M-H]- 301.058704 171.9
[M+NH4]+ 320.099803 179.6
[M+K]+ 341.029138 163.4
[M+H-H2O]+ 285.063240 155.9
[M+HCOO]- 347.064181 181.9
[M+CH3COO]- 361.079831 210.4
[M+Na-2H]- 323.040646 167.6
[M]+ 302.06543142 162.7
[M]- 302.06652858 162.7
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.