CID 43142314

2-(2-tert-butyl-1,3-thiazol-4-yl)acetic acid

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC(C)(C)C1=NC(=CS1)CC(=O)O
InChI
InChI=1S/C9H13NO2S/c1-9(2,3)8-10-6(5-13-8)4-7(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKey
AOJJREQRLZDBAA-UHFFFAOYSA-N
Compound name
2-(2-tert-butyl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

199.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 144.5
[M+Na]+ 222.05592 153.0
[M-H]- 198.05942 146.2
[M+NH4]+ 217.10052 164.5
[M+K]+ 238.02986 150.8
[M+H-H2O]+ 182.06396 139.4
[M+HCOO]- 244.06490 159.9
[M+CH3COO]- 258.08055 180.0
[M+Na-2H]- 220.04137 145.4
[M]+ 199.06615 147.4
[M]- 199.06725 147.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe