CID 135442844

Nsc659503

Structural Information

Molecular Formula
C19H21FN2O4S
SMILES
COC(=O)C(=O)/C(=C(\C1=CC=C(C=C1)F)/O)/C=N/C(=S)NC2CCCCC2
InChI
InChI=1S/C19H21FN2O4S/c1-26-18(25)17(24)15(16(23)12-7-9-13(20)10-8-12)11-21-19(27)22-14-5-3-2-4-6-14/h7-11,14,23H,2-6H2,1H3,(H,22,27)/b16-15+,21-11+
InChIKey
DDUHKFGSMCINIA-HJRVNBOWSA-N
Compound name
methyl (E)-3-[(E)-cyclohexylcarbamothioyliminomethyl]-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1206 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12788 191.1
[M+Na]+ 415.10982 191.3
[M-H]- 391.11332 194.2
[M+NH4]+ 410.15442 200.9
[M+K]+ 431.08376 187.7
[M+H-H2O]+ 375.11786 181.9
[M+HCOO]- 437.11880 201.8
[M+CH3COO]- 451.13445 221.1
[M+Na-2H]- 413.09527 186.1
[M]+ 392.12005 186.7
[M]- 392.12115 186.7
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.