CID 169501835

Dehydrated 67m-2

Structural Information

Molecular Formula
C16H24N2O3S
SMILES
CC1C(SC(N1)C2CCC(C(C2)C#N)OC=C(C)C)C(=O)O
InChI
InChI=1S/C16H24N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h8,10-15,18H,4-6H2,1-3H3,(H,19,20)
InChIKey
AQYRSWZDKKAABZ-UHFFFAOYSA-N
Compound name
2-[3-cyano-4-(2-methylprop-1-enoxy)cyclohexyl]-4-methyl-1,3-thiazolidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.15076 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.158036 179.6
[M+Na]+ 347.139978 185.7
[M-H]- 323.143484 181.3
[M+NH4]+ 342.184583 192.2
[M+K]+ 363.113918 180.7
[M+H-H2O]+ 307.148020 167.2
[M+HCOO]- 369.148961 184.3
[M+CH3COO]- 383.164611 212.7
[M+Na-2H]- 345.125426 172.3
[M]+ 324.15021142 171.1
[M]- 324.15130858 171.1
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.