CID 14303

Phenyl 800/1

Structural Information

Molecular Formula
C4H7N3OS2
SMILES
C1C(=NNC(=O)N)CSS1
InChI
InChI=1S/C4H7N3OS2/c5-4(8)7-6-3-1-9-10-2-3/h1-2H2,(H3,5,7,8)
InChIKey
BHOJFJRJYHNOAO-UHFFFAOYSA-N
Compound name
(dithiolan-4-ylideneamino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

177.00305 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.01033 133.3
[M+Na]+ 199.99227 139.2
[M-H]- 175.99577 137.0
[M+NH4]+ 195.03687 154.7
[M+K]+ 215.96621 136.5
[M+H-H2O]+ 160.00031 126.8
[M+HCOO]- 222.00125 148.9
[M+CH3COO]- 236.01690 182.2
[M+Na-2H]- 197.97772 134.2
[M]+ 177.00250 130.1
[M]- 177.00360 130.1
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

patents stripe