CID 5277315

(2-phenyl-1,3-benzodioxol-5-yl)thiourea

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
C1=CC=C(C=C1)C2OC3=C(O2)C=C(C=C3)NC(=S)N
InChI
InChI=1S/C14H12N2O2S/c15-14(19)16-10-6-7-11-12(8-10)18-13(17-11)9-4-2-1-3-5-9/h1-8,13H,(H3,15,16,19)
InChIKey
XFXRPVAWVLUVPW-UHFFFAOYSA-N
Compound name
(2-phenyl-1,3-benzodioxol-5-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

272.06195 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06923 159.7
[M+Na]+ 295.05117 167.6
[M-H]- 271.05467 168.6
[M+NH4]+ 290.09577 176.0
[M+K]+ 311.02511 165.1
[M+H-H2O]+ 255.05921 153.5
[M+HCOO]- 317.06015 177.7
[M+CH3COO]- 331.07580 172.0
[M+Na-2H]- 293.03662 163.7
[M]+ 272.06140 160.6
[M]- 272.06250 160.6
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.