CID 387850

Nsc682010

Structural Information

Molecular Formula
C22H17ClN4
SMILES
C1CCC2=C(N3C4=CC=CC=C4N=C3C(=C2C1)C#N)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H17ClN4/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
KVGHMXCQKBILTM-UHFFFAOYSA-N
Compound name
11-(4-chloroanilino)-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

372.11417 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12145 192.4
[M+Na]+ 395.10339 205.5
[M-H]- 371.10689 196.1
[M+NH4]+ 390.14799 205.1
[M+K]+ 411.07733 191.5
[M+H-H2O]+ 355.11143 176.0
[M+HCOO]- 417.11237 202.7
[M+CH3COO]- 431.12802 200.2
[M+Na-2H]- 393.08884 195.6
[M]+ 372.11362 188.3
[M]- 372.11472 188.3
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

patents stripe