CID 23509711

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

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CC1=C(SC(=N1)C2CC2)C(=O)O
InChI
InChI=1S/C8H9NO2S/c1-4-6(8(10)11)12-7(9-4)5-2-3-5/h5H,2-3H2,1H3,(H,10,11)
InChIKey
PYBUBSXEEWCBEK-UHFFFAOYSA-N
Compound name
2-cyclopropyl-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

183.0354 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 134.1
[M+Na]+ 206.024618 145.1
[M-H]- 182.028124 139.9
[M+NH4]+ 201.069223 149.8
[M+K]+ 221.998558 141.2
[M+H-H2O]+ 166.032660 128.2
[M+HCOO]- 228.033601 151.8
[M+CH3COO]- 242.049251 180.5
[M+Na-2H]- 204.010066 134.9
[M]+ 183.03485142 138.7
[M]- 183.03594858 138.7
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

patents stripe