CID 9651268

2-methoxy-4-[(e)-({oxo[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl}hydrazono)methyl]phenyl 3-bromobenzoate

Structural Information

Molecular Formula
C25H18BrN5O5S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=NN=C(S2)C3=CC=CC=C3)OC(=O)C4=CC(=CC=C4)Br
InChI
InChI=1S/C25H18BrN5O5S/c1-35-20-12-15(10-11-19(20)36-24(34)17-8-5-9-18(26)13-17)14-27-29-22(33)21(32)28-25-31-30-23(37-25)16-6-3-2-4-7-16/h2-14H,1H3,(H,29,33)(H,28,31,32)/b27-14+
InChIKey
JQOBJEZFNNBYFK-MZJWZYIUSA-N
Compound name
[2-methoxy-4-[(E)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.0212 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.02848 213.7
[M+Na]+ 602.01042 220.5
[M-H]- 578.01392 227.3
[M+NH4]+ 597.05502 219.8
[M+K]+ 617.98436 209.0
[M+H-H2O]+ 562.01846 208.6
[M+HCOO]- 624.01940 230.9
[M+CH3COO]- 638.03505 249.8
[M+Na-2H]- 599.99587 215.9
[M]+ 579.02065 236.4
[M]- 579.02175 236.4
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.