CID 3883683

Sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC(C)(C)C1=CSC(=N1)CC(=O)O
InChI
InChI=1S/C9H13NO2S/c1-9(2,3)6-5-13-7(10-6)4-8(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKey
LTROLTMUJHXUTB-UHFFFAOYSA-N
Compound name
2-(4-tert-butyl-1,3-thiazol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.073976 144.5
[M+Na]+ 222.055918 153.0
[M-H]- 198.059424 146.2
[M+NH4]+ 217.100523 164.5
[M+K]+ 238.029858 150.8
[M+H-H2O]+ 182.063960 139.4
[M+HCOO]- 244.064901 159.9
[M+CH3COO]- 258.080551 180.0
[M+Na-2H]- 220.041366 145.4
[M]+ 199.06615142 147.4
[M]- 199.06724858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.