CID 6334431

Nsc630458

Structural Information

Molecular Formula
C13H12N2OS2
SMILES
C1=CC=C(C=C1)CSC(=S)N/N=C\C2=CC=CO2
InChI
InChI=1S/C13H12N2OS2/c17-13(15-14-9-12-7-4-8-16-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,17)/b14-9-
InChIKey
FOKXOUKRGJGZRP-ZROIWOOFSA-N
Compound name
benzyl N-[(Z)-furan-2-ylmethylideneamino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0391 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04638 161.7
[M+Na]+ 299.02832 169.2
[M-H]- 275.03182 170.1
[M+NH4]+ 294.07292 179.1
[M+K]+ 315.00226 164.7
[M+H-H2O]+ 259.03636 154.6
[M+HCOO]- 321.03730 178.8
[M+CH3COO]- 335.05295 198.7
[M+Na-2H]- 297.01377 163.8
[M]+ 276.03855 164.5
[M]- 276.03965 164.5
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.