CID 6435389

Brn 5972344

Structural Information

Molecular Formula
C12H9ClN2O3S
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=S)N2)CC(=O)O)Cl
InChI
InChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)5-9-11(18)15(6-10(16)17)12(19)14-9/h1-5H,6H2,(H,14,19)(H,16,17)/b9-5-
InChIKey
WDYKIPPCZDJELN-UITAMQMPSA-N
Compound name
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.00223 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00951 163.9
[M+Na]+ 318.99145 173.5
[M-H]- 294.99495 166.1
[M+NH4]+ 314.03605 178.6
[M+K]+ 334.96539 166.2
[M+H-H2O]+ 278.99949 158.3
[M+HCOO]- 341.00043 171.9
[M+CH3COO]- 355.01608 192.4
[M+Na-2H]- 316.97690 160.4
[M]+ 296.00168 164.2
[M]- 296.00278 164.2
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

No patent data available for this compound.