CID 3002993

1-[2-(2,6-difluoro-phenyl)-ethyl]-3-pyrimidin-2-yl-thiourea

Structural Information

Molecular Formula
C13H12F2N4S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=CC=N2)F
InChI
InChI=1S/C13H12F2N4S/c14-10-3-1-4-11(15)9(10)5-8-18-13(20)19-12-16-6-2-7-17-12/h1-4,6-7H,5,8H2,(H2,16,17,18,19,20)
InChIKey
PKNFIUCVFZUBEV-UHFFFAOYSA-N
Compound name
1-[2-(2,6-difluorophenyl)ethyl]-3-pyrimidin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07507 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08235 161.3
[M+Na]+ 317.06429 169.2
[M-H]- 293.06779 162.8
[M+NH4]+ 312.10889 174.0
[M+K]+ 333.03823 162.6
[M+H-H2O]+ 277.07233 150.5
[M+HCOO]- 339.07327 177.4
[M+CH3COO]- 353.08892 204.2
[M+Na-2H]- 315.04974 164.5
[M]+ 294.07452 159.1
[M]- 294.07562 159.1
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

No patent data available for this compound.