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 175.5
[M+Na]+ 429.98315 184.3
[M-H]- 405.98665 184.9
[M+NH4]+ 425.02775 189.7
[M+K]+ 445.95709 171.1
[M+H-H2O]+ 389.99119 171.6
[M+HCOO]- 451.99213 194.1
[M+CH3COO]- 466.00778 223.3
[M+Na-2H]- 427.96860 178.2
[M]+ 406.99338 195.9
[M]- 406.99448 195.9
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.