CID 3032922

1,3,4-thiadiazole-2-acetic acid, 5-((4-bromophenyl)amino)-, ethyl ester

Structural Information

Molecular Formula
C12H12BrN3O2S
SMILES
CCOC(=O)CC1=NN=C(S1)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H12BrN3O2S/c1-2-18-11(17)7-10-15-16-12(19-10)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,16)
InChIKey
BERBWTOUNYTLHP-UHFFFAOYSA-N
Compound name
ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.98337 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.99065 158.6
[M+Na]+ 363.97259 170.6
[M-H]- 339.97609 166.1
[M+NH4]+ 359.01719 175.8
[M+K]+ 379.94653 158.6
[M+H-H2O]+ 323.98063 157.1
[M+HCOO]- 385.98157 175.6
[M+CH3COO]- 399.99722 204.4
[M+Na-2H]- 361.95804 162.4
[M]+ 340.98282 181.2
[M]- 340.98392 181.2
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.