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]+ 260.08522 155.1
[M+Na]+ 282.06716 160.9
[M-H]- 258.07066 161.2
[M+NH4]+ 277.11176 170.9
[M+K]+ 298.04110 155.9
[M+H-H2O]+ 242.07520 147.1
[M+HCOO]- 304.07614 176.3
[M+CH3COO]- 318.09179 199.0
[M+Na-2H]- 280.05261 159.6
[M]+ 259.07739 153.2
[M]- 259.07849 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.