CID 18946572

147003-46-1

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
COC(=O)CC1=C(N=C(S1)N)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2S/c1-16-10(15)7-9-11(14-12(13)17-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14)
InChIKey
UEALQOSQARFHSD-UHFFFAOYSA-N
Compound name
methyl 2-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

248.06195 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 154.3
[M+Na]+ 271.05117 163.1
[M-H]- 247.05467 160.1
[M+NH4]+ 266.09577 172.3
[M+K]+ 287.02511 159.4
[M+H-H2O]+ 231.05921 147.1
[M+HCOO]- 293.06015 173.8
[M+CH3COO]- 307.07580 192.2
[M+Na-2H]- 269.03662 154.9
[M]+ 248.06140 156.9
[M]- 248.06250 156.9
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

patents stripe