CID 97182225

899352-50-2

Structural Information

Molecular Formula
C12H11BrN2O2S
SMILES
CCOC(=O)C1=C(N=C(S1)N)C2=CC(=CC=C2)Br
InChI
InChI=1S/C12H11BrN2O2S/c1-2-17-11(16)10-9(15-12(14)18-10)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H2,14,15)
InChIKey
MOPOXLOTUGPXDQ-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-(3-bromophenyl)-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

325.97247 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.97975 157.6
[M+Na]+ 348.96169 170.3
[M-H]- 324.96519 166.2
[M+NH4]+ 344.00629 176.6
[M+K]+ 364.93563 157.9
[M+H-H2O]+ 308.96973 156.7
[M+HCOO]- 370.97067 175.0
[M+CH3COO]- 384.98632 202.4
[M+Na-2H]- 346.94714 159.5
[M]+ 325.97192 179.1
[M]- 325.97302 179.1
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