CID 83290667

1429901-00-7

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CCCC1=C(N=C(S1)C)C(=O)O
InChI
InChI=1S/C8H11NO2S/c1-3-4-6-7(8(10)11)9-5(2)12-6/h3-4H2,1-2H3,(H,10,11)
InChIKey
FQLSSDHQSSYJBO-UHFFFAOYSA-N
Compound name
2-methyl-5-propyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05834 138.3
[M+Na]+ 208.04028 147.7
[M-H]- 184.04378 140.2
[M+NH4]+ 203.08488 159.0
[M+K]+ 224.01422 145.3
[M+H-H2O]+ 168.04832 133.0
[M+HCOO]- 230.04926 155.5
[M+CH3COO]- 244.06491 178.5
[M+Na-2H]- 206.02573 138.3
[M]+ 185.05051 141.8
[M]- 185.05161 141.8
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.