CID 6872749

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

Structural Information

Molecular Formula
C15H12BrN3O2S
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)N
InChI
InChI=1S/C15H12BrN3O2S/c16-12-6-7-13(11(8-12)9-18-19-15(17)22)21-14(20)10-4-2-1-3-5-10/h1-9H,(H3,17,19,22)/b18-9+
InChIKey
DXDKWXLSAGJSRJ-GIJQJNRQSA-N
Compound name
[4-bromo-2-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.98337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.99065 168.5
[M+Na]+ 399.97259 177.3
[M-H]- 375.97609 177.9
[M+NH4]+ 395.01719 183.9
[M+K]+ 415.94653 163.8
[M+H-H2O]+ 359.98063 165.1
[M+HCOO]- 421.98157 187.4
[M+CH3COO]- 435.99722 217.3
[M+Na-2H]- 397.95804 172.3
[M]+ 376.98282 187.1
[M]- 376.98392 187.1
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.