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

literature stripe

Patent stripe

patents stripe