CID 9629735

477731-13-8

Structural Information

Molecular Formula
C19H16ClN3O2S2
SMILES
CCNC(=S)N/N=C/C1=CC=CC=C1OC(=O)C2=C(C3=CC=CC=C3S2)Cl
InChI
InChI=1S/C19H16ClN3O2S2/c1-2-21-19(26)23-22-11-12-7-3-5-9-14(12)25-18(24)17-16(20)13-8-4-6-10-15(13)27-17/h3-11H,2H2,1H3,(H2,21,23,26)/b22-11+
InChIKey
MSVJMFIJVADNHD-SSDVNMTOSA-N
Compound name
[2-[(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 195.3
[M+Na]+ 440.02648 203.7
[M-H]- 416.02998 204.2
[M+NH4]+ 435.07108 210.1
[M+K]+ 456.00042 195.9
[M+H-H2O]+ 400.03452 188.8
[M+HCOO]- 462.03546 208.0
[M+CH3COO]- 476.05111 226.9
[M+Na-2H]- 438.01193 196.7
[M]+ 417.03671 202.9
[M]- 417.03781 202.9
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.