CID 3058089

Acetic acid, ((4-(2-bromophenyl)-2-thiazolyl)amino)oxo-, phenylmethyl ester

Structural Information

Molecular Formula
C18H13BrN2O3S
SMILES
C1=CC=C(C=C1)COC(=O)C(=O)NC2=NC(=CS2)C3=CC=CC=C3Br
InChI
InChI=1S/C18H13BrN2O3S/c19-14-9-5-4-8-13(14)15-11-25-18(20-15)21-16(22)17(23)24-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21,22)
InChIKey
KXNZELUYICSIIH-UHFFFAOYSA-N
Compound name
benzyl 2-[[4-(2-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

415.98303 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.99031 181.0
[M+Na]+ 438.97225 191.1
[M-H]- 414.97575 192.2
[M+NH4]+ 434.01685 195.8
[M+K]+ 454.94619 178.9
[M+H-H2O]+ 398.98029 179.1
[M+HCOO]- 460.98123 197.9
[M+CH3COO]- 474.99688 215.5
[M+Na-2H]- 436.95770 183.1
[M]+ 415.98248 202.5
[M]- 415.98358 202.5
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