CID 407261

4-heptyl-5-(heptylimino)-1,2,4-dithiazolidin-3-one

Structural Information

Molecular Formula
C16H30N2OS2
SMILES
CCCCCCCN=C1N(C(=O)SS1)CCCCCCC
InChI
InChI=1S/C16H30N2OS2/c1-3-5-7-9-11-13-17-15-18(16(19)21-20-15)14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKey
NOZPXJROUSNKIE-UHFFFAOYSA-N
Compound name
4-heptyl-5-heptylimino-1,2,4-dithiazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.17996 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18724 177.3
[M+Na]+ 353.16918 184.1
[M-H]- 329.17268 180.0
[M+NH4]+ 348.21378 193.6
[M+K]+ 369.14312 178.2
[M+H-H2O]+ 313.17722 169.5
[M+HCOO]- 375.17816 191.0
[M+CH3COO]- 389.19381 212.5
[M+Na-2H]- 351.15463 173.7
[M]+ 330.17941 185.7
[M]- 330.18051 185.7
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.