CID 4179459

1-anilino-6-(4-methoxyphenyl)-2,5-dithiobiurea

Structural Information

Molecular Formula
C15H17N5OS2
SMILES
COC1=CC=C(C=C1)NC(=S)NNC(=S)NNC2=CC=CC=C2
InChI
InChI=1S/C15H17N5OS2/c1-21-13-9-7-11(8-10-13)16-14(22)18-20-15(23)19-17-12-5-3-2-4-6-12/h2-10,17H,1H3,(H2,16,18,22)(H2,19,20,23)
InChIKey
UZYNONIYYQFJRD-UHFFFAOYSA-N
Compound name
1-anilino-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.08746 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09474 172.3
[M+Na]+ 370.07668 175.4
[M-H]- 346.08018 177.3
[M+NH4]+ 365.12128 184.0
[M+K]+ 386.05062 168.4
[M+H-H2O]+ 330.08472 163.1
[M+HCOO]- 392.08566 188.3
[M+CH3COO]- 406.10131 218.4
[M+Na-2H]- 368.06213 176.6
[M]+ 347.08691 169.8
[M]- 347.08801 169.8
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.