CID 9931954

Rucaparib

Structural Information

Molecular Formula
C19H18FN3O
SMILES
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
InChI
InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
InChIKey
HMABYWSNWIZPAG-UHFFFAOYSA-N
Compound name
6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

304
References

10843
Patents

323.1434 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.150676 176.7
[M+Na]+ 346.132618 185.3
[M-H]- 322.136124 180.5
[M+NH4]+ 341.177223 190.6
[M+K]+ 362.106558 181.3
[M+H-H2O]+ 306.140660 168.4
[M+HCOO]- 368.141601 192.9
[M+CH3COO]- 382.157251 186.2
[M+Na-2H]- 344.118066 179.9
[M]+ 323.14285142 172.2
[M]- 323.14394858 172.2
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