CID 9650455

4-(2-(aminocarbothioyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C15H12ClN3O2S
SMILES
C1=CC(=CC=C1/C=N/NC(=S)N)OC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H12ClN3O2S/c16-12-5-3-11(4-6-12)14(20)21-13-7-1-10(2-8-13)9-18-19-15(17)22/h1-9H,(H3,17,19,22)/b18-9+
InChIKey
AIELOGHXVAZIHQ-GIJQJNRQSA-N
Compound name
[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.03387 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.04115 174.6
[M+Na]+ 356.02309 181.5
[M-H]- 332.02659 182.2
[M+NH4]+ 351.06769 189.0
[M+K]+ 371.99703 175.4
[M+H-H2O]+ 316.03113 167.1
[M+HCOO]- 378.03207 191.7
[M+CH3COO]- 392.04772 213.0
[M+Na-2H]- 354.00854 176.2
[M]+ 333.03332 177.2
[M]- 333.03442 177.2
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.