CID 9610608

3-(2-(anilinocarbothioyl)carbohydrazonoyl)ph 3-cl-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C23H16ClN3O2S2
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC(=CC=C2)OC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI
InChI=1S/C23H16ClN3O2S2/c24-20-18-11-4-5-12-19(18)31-21(20)22(28)29-17-10-6-7-15(13-17)14-25-27-23(30)26-16-8-2-1-3-9-16/h1-14H,(H2,26,27,30)/b25-14+
InChIKey
UWHDZFVFUHHBKK-AFUMVMLFSA-N
Compound name
[3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.03726 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.04454 206.9
[M+Na]+ 488.02648 215.2
[M-H]- 464.02998 218.6
[M+NH4]+ 483.07108 219.3
[M+K]+ 504.00042 206.6
[M+H-H2O]+ 448.03452 199.5
[M+HCOO]- 510.03546 220.0
[M+CH3COO]- 524.05111 216.2
[M+Na-2H]- 486.01193 209.3
[M]+ 465.03671 213.7
[M]- 465.03781 213.7
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.