CID 4234362

303090-88-2

Structural Information

Molecular Formula
C11H14N4O3S
SMILES
CNC(=S)NNC(=O)CNC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H14N4O3S/c1-12-11(19)15-14-10(16)5-13-7-2-3-8-9(4-7)18-6-17-8/h2-4,13H,5-6H2,1H3,(H,14,16)(H2,12,15,19)
InChIKey
YYEKBITUKLJQBM-UHFFFAOYSA-N
Compound name
1-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.07867 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08595 162.4
[M+Na]+ 305.06789 167.0
[M-H]- 281.07139 167.8
[M+NH4]+ 300.11249 177.5
[M+K]+ 321.04183 166.3
[M+H-H2O]+ 265.07593 155.4
[M+HCOO]- 327.07687 181.4
[M+CH3COO]- 341.09252 204.5
[M+Na-2H]- 303.05334 167.6
[M]+ 282.07812 163.4
[M]- 282.07922 163.4
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.