CID 18758903

2-[2-(propan-2-yl)-1,3-thiazol-4-yl]acetic acid

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC(C)C1=NC(=CS1)CC(=O)O
InChI
InChI=1S/C8H11NO2S/c1-5(2)8-9-6(4-12-8)3-7(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKey
QAHUPGYNFRCHGD-UHFFFAOYSA-N
Compound name
2-(2-propan-2-yl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

185.05106 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.058336 139.3
[M+Na]+ 208.040278 147.5
[M-H]- 184.043784 140.9
[M+NH4]+ 203.084883 159.7
[M+K]+ 224.014218 145.6
[M+H-H2O]+ 168.048320 133.8
[M+HCOO]- 230.049261 155.5
[M+CH3COO]- 244.064911 178.2
[M+Na-2H]- 206.025726 138.8
[M]+ 185.05051142 141.8
[M]- 185.05160858 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

literature stripe

Patent stripe

patents stripe