CID 364724

163080-53-3

Structural Information

Molecular Formula
C16H12ClN3
SMILES
C1CCC2=C(N3C4=CC=CC=C4N=C3C(=C2C1)C#N)Cl
InChI
InChI=1S/C16H12ClN3/c17-15-11-6-2-1-5-10(11)12(9-18)16-19-13-7-3-4-8-14(13)20(15)16/h3-4,7-8H,1-2,5-6H2
InChIKey
LIBJDHFUUQBZDC-UHFFFAOYSA-N
Compound name
11-chloro-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

281.07196 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07924 165.7
[M+Na]+ 304.06118 180.2
[M-H]- 280.06468 167.8
[M+NH4]+ 299.10578 182.8
[M+K]+ 320.03512 168.4
[M+H-H2O]+ 264.06922 151.4
[M+HCOO]- 326.07016 176.3
[M+CH3COO]- 340.08581 175.9
[M+Na-2H]- 302.04663 170.6
[M]+ 281.07141 162.5
[M]- 281.07251 162.5
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

patents stripe