CID 9645888

4-((e)-{2-[(ethylamino)carbothioyl]hydrazono}methyl)phenyl 3-chloro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C19H16ClN3O2S2
SMILES
CCNC(=S)N/N=C/C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3S2)Cl
InChI
InChI=1S/C19H16ClN3O2S2/c1-2-21-19(26)23-22-11-12-7-9-13(10-8-12)25-18(24)17-16(20)14-5-3-4-6-15(14)27-17/h3-11H,2H2,1H3,(H2,21,23,26)/b22-11+
InChIKey
CKIGMPGTKPJPDG-SSDVNMTOSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.03726 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.04454 193.5
[M+Na]+ 440.02648 204.8
[M+NH4]+ 435.07108 201.4
[M+K]+ 456.00042 194.6
[M-H]- 416.02998 199.1
[M+Na-2H]- 438.01193 200.4
[M]+ 417.03671 197.7
[M]- 417.03781 197.7
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.