CID 116405

Thiocyanic acid, (ethylimino)di-2,1-ethanediyl ester

Structural Information

Molecular Formula
C8H13N3S2
SMILES
CCN(CCSC#N)CCSC#N
InChI
InChI=1S/C8H13N3S2/c1-2-11(3-5-12-7-9)4-6-13-8-10/h2-6H2,1H3
InChIKey
NUISWJCADKBUQZ-UHFFFAOYSA-N
Compound name
2-[ethyl(2-thiocyanatoethyl)amino]ethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.05508 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06236 158.5
[M+Na]+ 238.04430 166.8
[M-H]- 214.04780 162.9
[M+NH4]+ 233.08890 172.0
[M+K]+ 254.01824 166.8
[M+H-H2O]+ 198.05234 143.9
[M+HCOO]- 260.05328 164.2
[M+CH3COO]- 274.06893 221.3
[M+Na-2H]- 236.02975 157.9
[M]+ 215.05453 154.5
[M]- 215.05563 154.5
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.