CID 99971

3-formyl-2,2,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

Structural Information

Molecular Formula
C8H13NO3S
SMILES
CC1C(N(C(S1)(C)C)C=O)C(=O)O
InChI
InChI=1S/C8H13NO3S/c1-5-6(7(11)12)9(4-10)8(2,3)13-5/h4-6H,1-3H3,(H,11,12)
InChIKey
GTJVVEBKLSYEKA-UHFFFAOYSA-N
Compound name
3-formyl-2,2,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.06161 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.068886 140.6
[M+Na]+ 226.050828 149.6
[M-H]- 202.054334 142.2
[M+NH4]+ 221.095433 162.5
[M+K]+ 242.024768 147.8
[M+H-H2O]+ 186.058870 136.8
[M+HCOO]- 248.059811 155.2
[M+CH3COO]- 262.075461 181.2
[M+Na-2H]- 224.036276 140.1
[M]+ 203.06106142 142.9
[M]- 203.06215858 142.9
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.