CID 24851657

1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-(2-bromophenyl)-3-chloro-azetidin-2-one

Structural Information

Molecular Formula
C18H13BrClN7OS
SMILES
C1=CC=C(C(=C1)C2C(C(=O)N2NC3=NN=C(S3)CN4C5=CC=CC=C5N=N4)Cl)Br
InChI
InChI=1S/C18H13BrClN7OS/c19-11-6-2-1-5-10(11)16-15(20)17(28)27(16)24-18-23-22-14(29-18)9-26-13-8-4-3-7-12(13)21-25-26/h1-8,15-16H,9H2,(H,23,24)
InChIKey
PXCUHRYOUIRVMR-UHFFFAOYSA-N
Compound name
1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-(2-bromophenyl)-3-chloroazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.97742 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.98470 175.6
[M+Na]+ 511.96664 190.0
[M-H]- 487.97014 185.5
[M+NH4]+ 507.01124 180.2
[M+K]+ 527.94058 179.0
[M+H-H2O]+ 471.97468 168.2
[M+HCOO]- 533.97562 184.3
[M+CH3COO]- 547.99127 187.3
[M+Na-2H]- 509.95209 177.6
[M]+ 488.97687 207.1
[M]- 488.97797 207.1
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

No patent data available for this compound.