CID 9636538

2-(2-(aminocarbothioyl)carbohydrazonoyl)-4-bromophenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C16H14BrN3O3S
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)N
InChI
InChI=1S/C16H14BrN3O3S/c1-22-13-5-2-10(3-6-13)15(21)23-14-7-4-12(17)8-11(14)9-19-20-16(18)24/h2-9H,1H3,(H3,18,20,24)/b19-9+
InChIKey
NGBVZCYUFDSVOR-DJKKODMXSA-N
Compound name
[4-bromo-2-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.99393 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.00121 170.7
[M+Na]+ 429.98315 171.9
[M+NH4]+ 425.02775 173.6
[M+K]+ 445.95709 171.2
[M-H]- 405.98665 173.4
[M+Na-2H]- 427.96860 174.8
[M]+ 406.99338 170.6
[M]- 406.99448 170.6
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.