CID 2437633

4-{[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid

Structural Information

Molecular Formula
C17H11FN2O3S
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=S)N2)C3=CC=C(C=C3)F)C(=O)O
InChI
InChI=1S/C17H11FN2O3S/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23)/b14-9-
InChIKey
JXKGAPJLRGRWDS-ZROIWOOFSA-N
Compound name
4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.04745 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.05473 177.1
[M+Na]+ 365.03667 186.2
[M-H]- 341.04017 181.1
[M+NH4]+ 360.08127 188.7
[M+K]+ 381.01061 178.2
[M+H-H2O]+ 325.04471 168.6
[M+HCOO]- 387.04565 188.5
[M+CH3COO]- 401.06130 203.7
[M+Na-2H]- 363.02212 172.8
[M]+ 342.04690 174.3
[M]- 342.04800 174.3
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.