CID 9651565

4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C17H15Cl2N3O2S
SMILES
CCNC(=S)N/N=C/C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H15Cl2N3O2S/c1-2-20-17(25)22-21-10-11-3-6-13(7-4-11)24-16(23)14-8-5-12(18)9-15(14)19/h3-10H,2H2,1H3,(H2,20,22,25)/b21-10+
InChIKey
DOPVKKIPWGJKND-UFFVCSGVSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.0262 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03348 189.3
[M+Na]+ 418.01542 196.5
[M-H]- 394.01892 196.8
[M+NH4]+ 413.06002 202.4
[M+K]+ 433.98936 189.3
[M+H-H2O]+ 378.02346 182.6
[M+HCOO]- 440.02440 201.3
[M+CH3COO]- 454.04005 223.9
[M+Na-2H]- 416.00087 189.6
[M]+ 395.02565 195.2
[M]- 395.02675 195.2
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.