CID 2747583

306937-38-2

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC1=C(N=C(S1)C)CC(=O)O
InChI
InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)
InChIKey
FFPWICPYXBDRHM-UHFFFAOYSA-N
Compound name
2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

171.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 133.8
[M+Na]+ 194.024618 143.7
[M-H]- 170.028124 135.9
[M+NH4]+ 189.069223 155.1
[M+K]+ 209.998558 141.5
[M+H-H2O]+ 154.032660 128.7
[M+HCOO]- 216.033601 151.3
[M+CH3COO]- 230.049251 175.5
[M+Na-2H]- 192.010066 134.3
[M]+ 171.03485142 137.0
[M]- 171.03594858 137.0
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