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]+ 243.087646 150.7
[M+Na]+ 265.069588 162.5
[M-H]- 241.073094 151.7
[M+NH4]+ 260.114193 165.7
[M+K]+ 281.043528 157.6
[M+H-H2O]+ 225.077630 141.6
[M+HCOO]- 287.078571 165.6
[M+CH3COO]- 301.094221 162.4
[M+Na-2H]- 263.055036 159.6
[M]+ 242.07982142 151.4
[M]- 242.08091858 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.