CID 19885529

1012881-39-8

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC(C)(C)C1=NC=C(S1)C(=O)O
InChI
InChI=1S/C8H11NO2S/c1-8(2,3)7-9-4-5(12-7)6(10)11/h4H,1-3H3,(H,10,11)
InChIKey
CPLKXVKTZZPNKP-UHFFFAOYSA-N
Compound name
2-tert-butyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

185.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05834 140.0
[M+Na]+ 208.04028 149.0
[M-H]- 184.04378 141.8
[M+NH4]+ 203.08488 160.6
[M+K]+ 224.01422 147.0
[M+H-H2O]+ 168.04832 135.1
[M+HCOO]- 230.04926 155.7
[M+CH3COO]- 244.06491 177.0
[M+Na-2H]- 206.02573 141.4
[M]+ 185.05051 142.5
[M]- 185.05161 142.5
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