CID 254876

Nsc79586

Structural Information

Molecular Formula
C21H15N
SMILES
C1C2=CC=CC=C2C3=C(C4=CC=CC=C41)NC5=CC=CC=C53
InChI
InChI=1S/C21H15N/c1-3-9-16-14(7-1)13-15-8-2-4-10-17(15)21-20(16)18-11-5-6-12-19(18)22-21/h1-12,22H,13H2
InChIKey
RXNLAPRBIQWOMA-UHFFFAOYSA-N
Compound name
22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.12045 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12773 165.8
[M+Na]+ 304.10967 176.5
[M-H]- 280.11317 172.9
[M+NH4]+ 299.15427 185.0
[M+K]+ 320.08361 170.8
[M+H-H2O]+ 264.11771 160.8
[M+HCOO]- 326.11865 184.6
[M+CH3COO]- 340.13430 177.7
[M+Na-2H]- 302.09512 174.1
[M]+ 281.11990 164.1
[M]- 281.12100 164.1
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

No patent data available for this compound.