CID 805412

1,3-bis(4-hydroxyphenyl)thiourea

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)O)O
InChI
InChI=1S/C13H12N2O2S/c16-11-5-1-9(2-6-11)14-13(18)15-10-3-7-12(17)8-4-10/h1-8,16-17H,(H2,14,15,18)
InChIKey
OXQMYTLVQRRPJB-UHFFFAOYSA-N
Compound name
1,3-bis(4-hydroxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

260.06195 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.069226 155.3
[M+Na]+ 283.051168 161.8
[M-H]- 259.054674 159.6
[M+NH4]+ 278.095773 170.5
[M+K]+ 299.025108 156.1
[M+H-H2O]+ 243.059210 148.3
[M+HCOO]- 305.060151 173.4
[M+CH3COO]- 319.075801 193.0
[M+Na-2H]- 281.036616 158.8
[M]+ 260.06140142 153.3
[M]- 260.06249858 153.3
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