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]+ 372.06670 179.1
[M+Na]+ 394.04864 183.7
[M-H]- 370.05214 181.1
[M+NH4]+ 389.09324 189.6
[M+K]+ 410.02258 178.6
[M+H-H2O]+ 354.05668 172.9
[M+HCOO]- 416.05762 183.4
[M+CH3COO]- 430.07327 207.2
[M+Na-2H]- 392.03409 175.1
[M]+ 371.05887 180.4
[M]- 371.05997 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.