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
2
Annotation Hits

4
References

14
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

literature stripe

Patent stripe

patents stripe