CID 135480660

Chembl299176

Structural Information

Molecular Formula
C14H10IN3O
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=C(C(=O)NC(=N3)N)I
InChI
InChI=1S/C14H10IN3O/c15-11-12(17-14(16)18-13(11)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,16,17,18,19)
InChIKey
QONBWJLJKULOTO-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-naphthalen-1-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

362.98685 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.99413 162.9
[M+Na]+ 385.97607 166.0
[M-H]- 361.97957 159.5
[M+NH4]+ 381.02067 172.4
[M+K]+ 401.95001 165.4
[M+H-H2O]+ 345.98411 150.5
[M+HCOO]- 407.98505 178.2
[M+CH3COO]- 422.00070 170.1
[M+Na-2H]- 383.96152 158.3
[M]+ 362.98630 158.0
[M]- 362.98740 158.0
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

No patent data available for this compound.