CID 689750

1-furfuryl-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C12H12N2OS
SMILES
C1=CC=C(C=C1)NC(=S)NCC2=CC=CO2
InChI
InChI=1S/C12H12N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14,16)
InChIKey
RJZAQQXEFJDQTR-UHFFFAOYSA-N
Compound name
1-(furan-2-ylmethyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

3
Patents

232.06703 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.074306 151.0
[M+Na]+ 255.056248 157.6
[M-H]- 231.059754 158.6
[M+NH4]+ 250.100853 169.2
[M+K]+ 271.030188 154.6
[M+H-H2O]+ 215.064290 144.1
[M+HCOO]- 277.065231 172.4
[M+CH3COO]- 291.080881 190.2
[M+Na-2H]- 253.041696 155.2
[M]+ 232.06648142 151.6
[M]- 232.06757858 151.6
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