CID 391338

Nsc690368

Structural Information

Molecular Formula
C16H13N3
SMILES
C1CCC2=C(C3=NC4=CC=CC=C4N3C=C2C1)C#N
InChI
InChI=1S/C16H13N3/c17-9-13-12-6-2-1-5-11(12)10-19-15-8-4-3-7-14(15)18-16(13)19/h3-4,7-8,10H,1-2,5-6H2
InChIKey
RTKQTFRMJGCVFR-UHFFFAOYSA-N
Compound name
7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.11095 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11823 157.8
[M+Na]+ 270.10017 170.6
[M-H]- 246.10367 159.8
[M+NH4]+ 265.14477 175.1
[M+K]+ 286.07411 160.1
[M+H-H2O]+ 230.10821 142.9
[M+HCOO]- 292.10915 172.5
[M+CH3COO]- 306.12480 168.1
[M+Na-2H]- 268.08562 163.9
[M]+ 247.11040 152.3
[M]- 247.11150 152.3
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.