CID 722972

3-amino-1-[(furan-2-yl)methyl]thiourea

Structural Information

Molecular Formula
C6H9N3OS
SMILES
C1=COC(=C1)CNC(=S)NN
InChI
InChI=1S/C6H9N3OS/c7-9-6(11)8-4-5-2-1-3-10-5/h1-3H,4,7H2,(H2,8,9,11)
InChIKey
SUKUNUQYDORCFO-UHFFFAOYSA-N
Compound name
1-amino-3-(furan-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

14
Patents

171.04663 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05391 134.8
[M+Na]+ 194.03585 141.2
[M-H]- 170.03935 138.8
[M+NH4]+ 189.08045 154.8
[M+K]+ 210.00979 139.7
[M+H-H2O]+ 154.04389 128.2
[M+HCOO]- 216.04483 156.4
[M+CH3COO]- 230.06048 181.0
[M+Na-2H]- 192.02130 138.7
[M]+ 171.04608 133.5
[M]- 171.04718 133.5
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

patents stripe