CID 137017382

Basroparib

Structural Information

Molecular Formula
C18H21F2N7O3
SMILES
CN1C2=C(C(=O)NC(=N2)N3CCN(CC3)C4=C(C=C(C=C4F)OCCOC)F)N=N1
InChI
InChI=1S/C18H21F2N7O3/c1-25-16-14(23-24-25)17(28)22-18(21-16)27-5-3-26(4-6-27)15-12(19)9-11(10-13(15)20)30-8-7-29-2/h9-10H,3-8H2,1-2H3,(H,21,22,28)
InChIKey
ALDDPEMJJONRDI-UHFFFAOYSA-N
Compound name
5-[4-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

16
Patents

421.1674 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17468 203.2
[M+Na]+ 444.15662 214.0
[M-H]- 420.16012 202.0
[M+NH4]+ 439.20122 205.9
[M+K]+ 460.13056 205.5
[M+H-H2O]+ 404.16466 188.6
[M+HCOO]- 466.16560 212.0
[M+CH3COO]- 480.18125 209.4
[M+Na-2H]- 442.14207 201.8
[M]+ 421.16685 203.4
[M]- 421.16795 203.4
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.