CID 341717

85277-02-7

Structural Information

Molecular Formula
C13H9N3O2
SMILES
CC1=NNC(=O)C2=CC3=C(N12)C4=CC=CC=C4O3
InChI
InChI=1S/C13H9N3O2/c1-7-14-15-13(17)9-6-11-12(16(7)9)8-4-2-3-5-10(8)18-11/h2-6H,1H3,(H,15,17)
InChIKey
XETMUEDGNYIKPB-UHFFFAOYSA-N
Compound name
3-methyl-10-oxa-2,4,5-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,7,11,13,15-hexaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06947 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07675 149.0
[M+Na]+ 262.05869 164.2
[M-H]- 238.06219 153.3
[M+NH4]+ 257.10329 168.2
[M+K]+ 278.03263 159.4
[M+H-H2O]+ 222.06673 142.4
[M+HCOO]- 284.06767 170.2
[M+CH3COO]- 298.08332 163.4
[M+Na-2H]- 260.04414 156.8
[M]+ 239.06892 155.3
[M]- 239.07002 155.3
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.