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

80
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.