CID 126705430

859745-06-5

Structural Information

Molecular Formula
C21H12ClN
SMILES
C1=CC=C2C(=C1)C=CC3=C2N=C4C(=C3Cl)C=CC5=CC=CC=C54
InChI
InChI=1S/C21H12ClN/c22-19-17-11-9-13-5-1-3-7-15(13)20(17)23-21-16-8-4-2-6-14(16)10-12-18(19)21/h1-12H
InChIKey
KXAUQHJDRHPCPU-UHFFFAOYSA-N
Compound name
13-chloro-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

313.06583 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07311 169.6
[M+Na]+ 336.05505 183.3
[M-H]- 312.05855 176.0
[M+NH4]+ 331.09965 187.8
[M+K]+ 352.02899 173.8
[M+H-H2O]+ 296.06309 160.2
[M+HCOO]- 358.06403 185.5
[M+CH3COO]- 372.07968 182.0
[M+Na-2H]- 334.04050 181.5
[M]+ 313.06528 175.1
[M]- 313.06638 175.1
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