CID 854632

13797-62-1

Structural Information

Molecular Formula
C6H7NO2S
SMILES
CC1=NC(=CS1)CC(=O)O
InChI
InChI=1S/C6H7NO2S/c1-4-7-5(3-10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKey
RJCFWJNYLJRLRC-UHFFFAOYSA-N
Compound name
2-(2-methyl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

240
Patents

157.01974 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02702 130.1
[M+Na]+ 180.00896 139.5
[M-H]- 156.01246 131.9
[M+NH4]+ 175.05356 151.6
[M+K]+ 195.98290 137.6
[M+H-H2O]+ 140.01700 124.8
[M+HCOO]- 202.01794 147.9
[M+CH3COO]- 216.03359 171.3
[M+Na-2H]- 177.99441 131.6
[M]+ 157.01919 132.4
[M]- 157.02029 132.4
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