CID 9627083

767310-54-3

Structural Information

Molecular Formula
C24H16BrN5O4S
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)C(=O)N/N=C/C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4Br
InChI
InChI=1S/C24H16BrN5O4S/c25-19-9-5-4-8-18(19)23(33)34-17-12-10-15(11-13-17)14-26-28-21(32)20(31)27-24-30-29-22(35-24)16-6-2-1-3-7-16/h1-14H,(H,28,32)(H,27,30,31)/b26-14+
InChIKey
OKXAJBVVXIFQIL-VULFUBBASA-N
Compound name
[4-[(E)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.0106 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.01788 207.3
[M+Na]+ 571.99982 214.4
[M-H]- 548.00332 220.8
[M+NH4]+ 567.04442 214.6
[M+K]+ 587.97376 202.1
[M+H-H2O]+ 532.00786 202.5
[M+HCOO]- 594.00880 224.8
[M+CH3COO]- 608.02445 243.9
[M+Na-2H]- 569.98527 210.3
[M]+ 549.01005 228.2
[M]- 549.01115 228.2
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.