CID 387851

Nsc682011

Structural Information

Molecular Formula
C22H17FN4
SMILES
C1CCC2=C(N3C4=CC=CC=C4N=C3C(=C2C1)C#N)NC5=CC=C(C=C5)F
InChI
InChI=1S/C22H17FN4/c23-14-9-11-15(12-10-14)25-21-17-6-2-1-5-16(17)18(13-24)22-26-19-7-3-4-8-20(19)27(21)22/h3-4,7-12,25H,1-2,5-6H2
InChIKey
WSRXXOKBOGAAQK-UHFFFAOYSA-N
Compound name
11-(4-fluoroanilino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

356.14374 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15102 186.2
[M+Na]+ 379.13296 198.4
[M-H]- 355.13646 189.0
[M+NH4]+ 374.17756 198.7
[M+K]+ 395.10690 185.3
[M+H-H2O]+ 339.14100 168.7
[M+HCOO]- 401.14194 199.7
[M+CH3COO]- 415.15759 194.0
[M+Na-2H]- 377.11841 189.7
[M]+ 356.14319 179.2
[M]- 356.14429 179.2
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