CID 380602

1-(4-chlorophenyl)-4-methyl-2,3-dihydro-1h-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile

Structural Information

Molecular Formula
C21H15ClN4
SMILES
CC1=C(C2=NC3=CC=CC=C3N2C4=C1CCN4C5=CC=C(C=C5)Cl)C#N
InChI
InChI=1S/C21H15ClN4/c1-13-16-10-11-25(15-8-6-14(22)7-9-15)21(16)26-19-5-3-2-4-18(19)24-20(26)17(13)12-23/h2-9H,10-11H2,1H3
InChIKey
RLSHIPMJOSPBCL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0985 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10578 189.8
[M+Na]+ 381.08772 205.3
[M-H]- 357.09122 193.4
[M+NH4]+ 376.13232 204.1
[M+K]+ 397.06166 191.7
[M+H-H2O]+ 341.09576 173.5
[M+HCOO]- 403.09670 200.2
[M+CH3COO]- 417.11235 198.7
[M+Na-2H]- 379.07317 189.9
[M]+ 358.09795 188.7
[M]- 358.09905 188.7
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.