CID 2728465

Maybridge1_006861

Structural Information

Molecular Formula
C9H14N4O2S
SMILES
C1CC(OC1)CNC(=S)NNC(=O)CC#N
InChI
InChI=1S/C9H14N4O2S/c10-4-3-8(14)12-13-9(16)11-6-7-2-1-5-15-7/h7H,1-3,5-6H2,(H,12,14)(H2,11,13,16)
InChIKey
IEADVPMITUOHCP-UHFFFAOYSA-N
Compound name
1-[(2-cyanoacetyl)amino]-3-(oxolan-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

242.08374 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.091016 160.3
[M+Na]+ 265.072958 165.6
[M-H]- 241.076464 163.4
[M+NH4]+ 260.117563 175.5
[M+K]+ 281.046898 164.7
[M+H-H2O]+ 225.081000 146.4
[M+HCOO]- 287.081941 174.5
[M+CH3COO]- 301.097591 204.6
[M+Na-2H]- 263.058406 160.9
[M]+ 242.08319142 153.3
[M]- 242.08428858 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.