CID 326084

Nsc295883

Structural Information

Molecular Formula
C18H12ClN3O3
SMILES
CN1C(=O)C(=O)N2C13C=NC(O3)(C4=C2C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C18H12ClN3O3/c1-21-15(23)16(24)22-14-8-7-12(19)9-13(14)18(11-5-3-2-4-6-11)20-10-17(21,22)25-18/h2-10H,1H3
InChIKey
ARVGAFIPEMEJTK-UHFFFAOYSA-N
Compound name
9-chloro-2-methyl-12-phenyl-15-oxa-2,5,13-triazatetracyclo[10.2.1.01,5.06,11]pentadeca-6(11),7,9,13-tetraene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.05673 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.06401 178.1
[M+Na]+ 376.04595 191.4
[M-H]- 352.04945 184.6
[M+NH4]+ 371.09055 197.3
[M+K]+ 392.01989 185.6
[M+H-H2O]+ 336.05399 169.1
[M+HCOO]- 398.05493 188.9
[M+CH3COO]- 412.07058 189.7
[M+Na-2H]- 374.03140 181.9
[M]+ 353.05618 183.6
[M]- 353.05728 183.6
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.