CID 82412846

5-cyclopropyl-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1CC1C2=C(N=CS2)C(=O)O
InChI
InChI=1S/C7H7NO2S/c9-7(10)5-6(4-1-2-4)11-3-8-5/h3-4H,1-2H2,(H,9,10)
InChIKey
TUQLGMBKBYEDMH-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

169.01974 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 130.4
[M+Na]+ 192.00896 141.1
[M-H]- 168.01246 136.1
[M+NH4]+ 187.05356 146.4
[M+K]+ 207.98290 137.6
[M+H-H2O]+ 152.01700 124.5
[M+HCOO]- 214.01794 148.6
[M+CH3COO]- 228.03359 176.5
[M+Na-2H]- 189.99441 132.4
[M]+ 169.01919 134.3
[M]- 169.02029 134.3
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

patents stripe