CID 495440

Nsc655100

Structural Information

Molecular Formula
C14H17NO4S
SMILES
CC1(C(NC(S1)C2=CC=CC=C2C(=O)O)CC(=O)O)C
InChI
InChI=1S/C14H17NO4S/c1-14(2)10(7-11(16)17)15-12(20-14)8-5-3-4-6-9(8)13(18)19/h3-6,10,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
KNQNIFRMJRSVTK-UHFFFAOYSA-N
Compound name
2-[4-(carboxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.08783 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09511 166.1
[M+Na]+ 318.07705 172.5
[M-H]- 294.08055 167.6
[M+NH4]+ 313.12165 182.2
[M+K]+ 334.05099 168.2
[M+H-H2O]+ 278.08509 161.1
[M+HCOO]- 340.08603 176.6
[M+CH3COO]- 354.10168 193.1
[M+Na-2H]- 316.06250 163.4
[M]+ 295.08728 165.3
[M]- 295.08838 165.3
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.