CID 15954206

4-pyridinecarboxylic acid, [(1e)-1-[4-[[[(4-bromophenyl)amino]thioxomethyl]amino]phenyl]ethylidene]hydrazide

Structural Information

Molecular Formula
C21H18BrN5OS
SMILES
C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C21H18BrN5OS/c1-14(26-27-20(28)16-10-12-23-13-11-16)15-2-6-18(7-3-15)24-21(29)25-19-8-4-17(22)5-9-19/h2-13H,1H3,(H,27,28)(H2,24,25,29)/b26-14+
InChIKey
GBEGYLJHCMIPLF-VULFUBBASA-N
Compound name
N-[(E)-1-[4-[(4-bromophenyl)carbamothioylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.04153 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04881 189.8
[M+Na]+ 490.03075 196.1
[M-H]- 466.03425 200.5
[M+NH4]+ 485.07535 199.8
[M+K]+ 506.00469 181.7
[M+H-H2O]+ 450.03879 184.7
[M+HCOO]- 512.03973 207.3
[M+CH3COO]- 526.05538 236.1
[M+Na-2H]- 488.01620 194.5
[M]+ 467.04098 206.7
[M]- 467.04208 206.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.