CID 3012613

Chembl497120

Structural Information

Molecular Formula
C13H13N3S
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C13H13N3S/c14-13(15)16-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,(H4,14,15,16)
InChIKey
LASAIDDIJWLKJR-UHFFFAOYSA-N
Compound name
2-(4-phenylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

243.08302 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09030 152.2
[M+Na]+ 266.07224 158.5
[M-H]- 242.07574 159.2
[M+NH4]+ 261.11684 169.2
[M+K]+ 282.04618 153.5
[M+H-H2O]+ 226.08028 144.2
[M+HCOO]- 288.08122 174.0
[M+CH3COO]- 302.09687 199.3
[M+Na-2H]- 264.05769 155.9
[M]+ 243.08247 149.9
[M]- 243.08357 149.9
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.