CID 28811855

16565-78-9

Structural Information

Molecular Formula
C6H7NO2S
SMILES
COC(=O)CC1=CN=CS1
InChI
InChI=1S/C6H7NO2S/c1-9-6(8)2-5-3-7-4-10-5/h3-4H,2H2,1H3
InChIKey
JCXJQZZOBOFGTL-UHFFFAOYSA-N
Compound name
methyl 2-(1,3-thiazol-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

157.01974 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02702 130.4
[M+Na]+ 180.00896 139.5
[M-H]- 156.01246 133.4
[M+NH4]+ 175.05356 152.5
[M+K]+ 195.98290 138.6
[M+H-H2O]+ 140.01700 124.6
[M+HCOO]- 202.01794 149.8
[M+CH3COO]- 216.03359 172.2
[M+Na-2H]- 177.99441 133.0
[M]+ 157.01919 134.2
[M]- 157.02029 134.2
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