CID 83529574

2138164-30-2

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
CC1=C(N=C(S1)CN)C(=O)O
InChI
InChI=1S/C6H8N2O2S/c1-3-5(6(9)10)8-4(2-7)11-3/h2,7H2,1H3,(H,9,10)
InChIKey
PNQVCBYGYKJBLL-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.03065 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03793 133.8
[M+Na]+ 195.01987 143.1
[M-H]- 171.02337 135.3
[M+NH4]+ 190.06447 154.3
[M+K]+ 210.99381 140.5
[M+H-H2O]+ 155.02791 128.2
[M+HCOO]- 217.02885 151.9
[M+CH3COO]- 231.04450 176.7
[M+Na-2H]- 193.00532 134.2
[M]+ 172.03010 134.7
[M]- 172.03120 134.7
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.