CID 135770223

67012-85-5

Structural Information

Molecular Formula
C18H19N7O4
SMILES
CCCOC1=C(C=C(C=C1)N=NC(C(=O)C)C(=O)C)C2=NC3=NNN=C3C(=O)N2
InChI
InChI=1S/C18H19N7O4/c1-4-7-29-13-6-5-11(21-22-14(9(2)26)10(3)27)8-12(13)16-19-17-15(18(28)20-16)23-25-24-17/h5-6,8,14H,4,7H2,1-3H3,(H2,19,20,23,24,25,28)
InChIKey
OJLGUUDTVCGNMW-UHFFFAOYSA-N
Compound name
3-[[3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]diazenyl]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.14984 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15712 191.3
[M+Na]+ 420.13906 199.5
[M-H]- 396.14256 194.0
[M+NH4]+ 415.18366 197.5
[M+K]+ 436.11300 194.9
[M+H-H2O]+ 380.14710 180.2
[M+HCOO]- 442.14804 210.0
[M+CH3COO]- 456.16369 227.4
[M+Na-2H]- 418.12451 194.4
[M]+ 397.14929 196.3
[M]- 397.15039 196.3
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.