CID 203300

Pseudourea, 2-(4-phthalimidobutyl)-2-thio-, hydrobromide

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCSC(=N)N
InChI
InChI=1S/C13H15N3O2S/c14-13(15)19-8-4-3-7-16-11(17)9-5-1-2-6-10(9)12(16)18/h1-2,5-6H,3-4,7-8H2,(H3,14,15)
InChIKey
LDFVOQXFLOAVQQ-UHFFFAOYSA-N
Compound name
4-(1,3-dioxoisoindol-2-yl)butyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

277.0885 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 162.0
[M+Na]+ 300.07772 169.6
[M-H]- 276.08122 164.7
[M+NH4]+ 295.12232 179.6
[M+K]+ 316.05166 164.7
[M+H-H2O]+ 260.08576 155.4
[M+HCOO]- 322.08670 179.2
[M+CH3COO]- 336.10235 202.1
[M+Na-2H]- 298.06317 162.1
[M]+ 277.08795 163.2
[M]- 277.08905 163.2
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

patents stripe