CID 135429878

Zzb4bd6tvv

Structural Information

Molecular Formula
C12H10N4O2
SMILES
C1COCC2=NC3=C(N21)C=C4C(=C3)C(=O)NC=N4
InChI
InChI=1S/C12H10N4O2/c17-12-7-3-9-10(4-8(7)13-6-14-12)16-1-2-18-5-11(16)15-9/h3-4,6H,1-2,5H2,(H,13,14,17)
InChIKey
VJWQVMBXWNZCSS-UHFFFAOYSA-N
Compound name
14-oxa-5,7,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,16-pentaen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.08037 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08765 150.7
[M+Na]+ 265.06959 162.5
[M-H]- 241.07309 151.7
[M+NH4]+ 260.11419 165.7
[M+K]+ 281.04353 157.6
[M+H-H2O]+ 225.07763 141.6
[M+HCOO]- 287.07857 165.6
[M+CH3COO]- 301.09422 162.4
[M+Na-2H]- 263.05504 159.6
[M]+ 242.07982 151.4
[M]- 242.08092 151.4
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.