CID 416363

52208-11-4

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCSC(=N)N
InChI
InChI=1S/C11H11N3O2S/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16/h1-4H,5-6H2,(H3,12,13)
InChIKey
XXNPWNLDWANULI-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

249.0572 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06448 153.3
[M+Na]+ 272.04642 161.8
[M-H]- 248.04992 156.4
[M+NH4]+ 267.09102 172.0
[M+K]+ 288.02036 157.4
[M+H-H2O]+ 232.05446 147.1
[M+HCOO]- 294.05540 171.2
[M+CH3COO]- 308.07105 196.1
[M+Na-2H]- 270.03187 154.4
[M]+ 249.05665 153.8
[M]- 249.05775 153.8
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.