CID 375422

Nsc655142

Structural Information

Molecular Formula
C14H12N6O
SMILES
CC1=NC2=NN=C(N2C3=C1C(=O)NC4=CC=CC=C4N3)C
InChI
InChI=1S/C14H12N6O/c1-7-11-12(20-8(2)18-19-14(20)15-7)16-9-5-3-4-6-10(9)17-13(11)21/h3-6,16H,1-2H3,(H,17,21)
InChIKey
OUCHTNSZOVLJMZ-UHFFFAOYSA-N
Compound name
12,17-dimethyl-2,9,13,15,16,18-hexazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14,16-heptaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10727 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11455 169.2
[M+Na]+ 303.09649 182.5
[M-H]- 279.09999 168.9
[M+NH4]+ 298.14109 180.9
[M+K]+ 319.07043 177.8
[M+H-H2O]+ 263.10453 158.4
[M+HCOO]- 325.10547 181.6
[M+CH3COO]- 339.12112 179.0
[M+Na-2H]- 301.08194 175.1
[M]+ 280.10672 167.5
[M]- 280.10782 167.5
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.