CID 96612

3-formyl-2,2,5,5-tetramethylthiazolidine-4-carboxylic acid

Structural Information

Molecular Formula
C9H15NO3S
SMILES
CC1(C(N(C(S1)(C)C)C=O)C(=O)O)C
InChI
InChI=1S/C9H15NO3S/c1-8(2)6(7(12)13)10(5-11)9(3,4)14-8/h5-6H,1-4H3,(H,12,13)
InChIKey
QEIKJZZSMZXSAI-UHFFFAOYSA-N
Compound name
3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

25
Patents

217.07727 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08455 141.6
[M+Na]+ 240.06649 150.9
[M-H]- 216.06999 143.2
[M+NH4]+ 235.11109 164.9
[M+K]+ 256.04043 149.3
[M+H-H2O]+ 200.07453 138.9
[M+HCOO]- 262.07547 155.9
[M+CH3COO]- 276.09112 184.0
[M+Na-2H]- 238.05194 142.6
[M]+ 217.07672 144.7
[M]- 217.07782 144.7
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

patents stripe