CID 3815

K-252c

Structural Information

Molecular Formula
C20H13N3O
SMILES
C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5
InChI
InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
InChIKey
MEXUTNIFSHFQRG-UHFFFAOYSA-N
Compound name
3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

751
References

44
Patents

311.10587 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11315 168.1
[M+Na]+ 334.09509 182.0
[M-H]- 310.09859 172.0
[M+NH4]+ 329.13969 187.7
[M+K]+ 350.06903 172.3
[M+H-H2O]+ 294.10313 161.9
[M+HCOO]- 356.10407 185.0
[M+CH3COO]- 370.11972 179.8
[M+Na-2H]- 332.08054 172.0
[M]+ 311.10532 170.4
[M]- 311.10642 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe