CID 135454137

618092-24-3

Structural Information

Molecular Formula
C12H8Cl2F3N5O
SMILES
C1=CC(=C(C(=C1)Cl)Cl)N/C(=N/C2=NC(=CC(=O)N2)C(F)(F)F)/N
InChI
InChI=1S/C12H8Cl2F3N5O/c13-5-2-1-3-6(9(5)14)19-10(18)22-11-20-7(12(15,16)17)4-8(23)21-11/h1-4H,(H4,18,19,20,21,22,23)
InChIKey
PJFBWSSWCAVCKQ-UHFFFAOYSA-N
Compound name
1-(2,3-dichlorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.0058 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.01308 174.6
[M+Na]+ 387.99502 185.2
[M-H]- 363.99852 174.7
[M+NH4]+ 383.03962 185.1
[M+K]+ 403.96896 177.2
[M+H-H2O]+ 348.00306 164.6
[M+HCOO]- 410.00400 184.7
[M+CH3COO]- 424.01965 216.4
[M+Na-2H]- 385.98047 177.9
[M]+ 365.00525 171.7
[M]- 365.00635 171.7
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.