CID 453347

133627-33-5

Structural Information

Molecular Formula
C15H14N4O2
SMILES
CC1=C2C(=NC=C1)N(C3=C(C(=O)C=CN3)C(=O)N2)C4CC4
InChI
InChI=1S/C15H14N4O2/c1-8-4-6-17-14-12(8)18-15(21)11-10(20)5-7-16-13(11)19(14)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,16,20)(H,18,21)
InChIKey
IUXQNPCHCAMRPU-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,13-pentaene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

282.11166 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11894 174.8
[M+Na]+ 305.10088 186.1
[M-H]- 281.10438 177.6
[M+NH4]+ 300.14548 181.4
[M+K]+ 321.07482 181.7
[M+H-H2O]+ 265.10892 165.2
[M+HCOO]- 327.10986 188.1
[M+CH3COO]- 341.12551 183.5
[M+Na-2H]- 303.08633 179.0
[M]+ 282.11111 172.6
[M]- 282.11221 172.6
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