CID 135409400

Anagrelide

Structural Information

Molecular Formula
C10H7Cl2N3O
SMILES
C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3
InChI
InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
InChIKey
OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Compound name
6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

423
References

32369
Patents

254.99661 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.00389 152.4
[M+Na]+ 277.98583 164.5
[M-H]- 253.98933 151.9
[M+NH4]+ 273.03043 170.1
[M+K]+ 293.95977 157.4
[M+H-H2O]+ 237.99387 145.5
[M+HCOO]- 299.99481 159.0
[M+CH3COO]- 314.01046 163.6
[M+Na-2H]- 275.97128 156.3
[M]+ 254.99606 152.8
[M]- 254.99716 152.8
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