CID 135480636

2-amino-5-iodo-6-[3-(trifluoromethyl)phenyl]-4(3h)-pyrimidinone

Structural Information

Molecular Formula
C11H7F3IN3O
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C11H7F3IN3O/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(19)18-10(16)17-8/h1-4H,(H3,16,17,18,19)
InChIKey
STOMVMLFBPMGFN-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

380.9586 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.96588 164.7
[M+Na]+ 403.94782 168.3
[M-H]- 379.95132 157.2
[M+NH4]+ 398.99242 172.8
[M+K]+ 419.92176 168.1
[M+H-H2O]+ 363.95586 150.8
[M+HCOO]- 425.95680 176.6
[M+CH3COO]- 439.97245 204.5
[M+Na-2H]- 401.93327 157.1
[M]+ 380.95805 156.3
[M]- 380.95915 156.3
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

patents stripe