CID 453333

133627-19-7

Structural Information

Molecular Formula
C16H16N4O
SMILES
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2C)C4CC4
InChI
InChI=1S/C16H16N4O/c1-10-7-9-18-15-13(10)19(2)16(21)12-4-3-8-17-14(12)20(15)11-5-6-11/h3-4,7-9,11H,5-6H2,1-2H3
InChIKey
AROAJCGIVIHNIF-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7,9-dimethyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

280.13242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 176.7
[M+Na]+ 303.12164 188.3
[M-H]- 279.12514 181.7
[M+NH4]+ 298.16624 184.7
[M+K]+ 319.09558 185.0
[M+H-H2O]+ 263.12968 166.3
[M+HCOO]- 325.13062 192.1
[M+CH3COO]- 339.14627 186.3
[M+Na-2H]- 301.10709 181.0
[M]+ 280.13187 177.1
[M]- 280.13297 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe