CID 155543823

Chembl4525749

Structural Information

Molecular Formula
C16H18ClNO5S
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC(/C(=C\C(=O)O)/C2)SO
InChI
InChI=1S/C16H18ClNO5S/c1-23-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(24-22)10(9-18)8-14(19)20/h2-5,8,13,15,22H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13?,15-/m0/s1
InChIKey
DIGXBJARBXPUAT-AWGNNQSZSA-N
Compound name
(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.05942 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.066696 179.1
[M+Na]+ 394.048638 183.7
[M-H]- 370.052144 181.1
[M+NH4]+ 389.093243 189.6
[M+K]+ 410.022578 178.6
[M+H-H2O]+ 354.056680 172.9
[M+HCOO]- 416.057621 183.4
[M+CH3COO]- 430.073271 207.2
[M+Na-2H]- 392.034086 175.1
[M]+ 371.05887142 180.4
[M]- 371.05996858 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.