CID 5469946

Nsc694569

Structural Information

Molecular Formula
C17H25N3S3
SMILES
CCN(CC)C(=S)/N=C(\C1=CC=CC=C1)/SC(=S)N(CC)CC
InChI
InChI=1S/C17H25N3S3/c1-5-19(6-2)16(21)18-15(14-12-10-9-11-13-14)23-17(22)20(7-3)8-4/h9-13H,5-8H2,1-4H3/b18-15+
InChIKey
ICYQVTHBPCBIFP-OBGWFSINSA-N
Compound name
diethylcarbamothioyl (E)-N-(diethylcarbamothioyl)benzenecarboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.12106 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12834 186.6
[M+Na]+ 390.11028 188.5
[M-H]- 366.11378 190.9
[M+NH4]+ 385.15488 199.8
[M+K]+ 406.08422 182.7
[M+H-H2O]+ 350.11832 177.1
[M+HCOO]- 412.11926 192.7
[M+CH3COO]- 426.13491 227.3
[M+Na-2H]- 388.09573 183.1
[M]+ 367.12051 188.7
[M]- 367.12161 188.7
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.