CID 2760348

206761-85-5

Structural Information

Molecular Formula
C13H13N3OS
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=S)NN
InChI
InChI=1S/C13H13N3OS/c14-16-13(18)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,18)
InChIKey
KIHDOYIABVFNJO-UHFFFAOYSA-N
Compound name
1-amino-3-(4-phenoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.07794 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.085216 155.1
[M+Na]+ 282.067158 160.9
[M-H]- 258.070664 161.2
[M+NH4]+ 277.111763 170.9
[M+K]+ 298.041098 155.9
[M+H-H2O]+ 242.075200 147.1
[M+HCOO]- 304.076141 176.3
[M+CH3COO]- 318.091791 199.0
[M+Na-2H]- 280.052606 159.6
[M]+ 259.07739142 153.2
[M]- 259.07848858 153.2
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.