CID 46736799

1138444-37-7

Structural Information

Molecular Formula
C12H11BrN2O2S
SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC=CC=N2)CBr
InChI
InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)10-9(7-13)15-11(18-10)8-5-3-4-6-14-8/h3-6H,2,7H2,1H3
InChIKey
RNJKUHUGSBTCRJ-UHFFFAOYSA-N
Compound name
ethyl 4-(bromomethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.97247 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.97975 155.8
[M+Na]+ 348.96169 169.0
[M-H]- 324.96519 163.6
[M+NH4]+ 344.00629 174.1
[M+K]+ 364.93563 157.4
[M+H-H2O]+ 308.96973 155.2
[M+HCOO]- 370.97067 172.1
[M+CH3COO]- 384.98632 199.8
[M+Na-2H]- 346.94714 159.0
[M]+ 325.97192 179.3
[M]- 325.97302 179.3
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

No patent data available for this compound.