CID 45792367

1211296-57-9

Structural Information

Molecular Formula
C8H9ClN2O2S
SMILES
C1CCN(C1)C2=NC(=C(S2)C(=O)O)Cl
InChI
InChI=1S/C8H9ClN2O2S/c9-6-5(7(12)13)14-8(10-6)11-3-1-2-4-11/h1-4H2,(H,12,13)
InChIKey
YJRIYDOSYHXLGZ-UHFFFAOYSA-N
Compound name
4-chloro-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.00732 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01460 149.2
[M+Na]+ 254.99654 158.6
[M-H]- 231.00004 152.9
[M+NH4]+ 250.04114 168.8
[M+K]+ 270.97048 155.0
[M+H-H2O]+ 215.00458 143.6
[M+HCOO]- 277.00552 160.1
[M+CH3COO]- 291.02117 181.7
[M+Na-2H]- 252.98199 146.5
[M]+ 232.00677 150.7
[M]- 232.00787 150.7
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.