CID 460864

Chembl291565

Structural Information

Molecular Formula
C15H18N4O3
SMILES
C[C@H]1CN2C3=C(CN1CC4CC4)C=C(C=C3NC2=O)[N+](=O)[O-]
InChI
InChI=1S/C15H18N4O3/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(19(21)22)5-13(14)16-15(18)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,20)/t9-/m0/s1
InChIKey
SIUKSGPRWJQEGA-VIFPVBQESA-N
Compound name
(11S)-10-(cyclopropylmethyl)-11-methyl-6-nitro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

302.13788 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14516 169.5
[M+Na]+ 325.12710 178.7
[M-H]- 301.13060 174.6
[M+NH4]+ 320.17170 178.4
[M+K]+ 341.10104 171.7
[M+H-H2O]+ 285.13514 165.4
[M+HCOO]- 347.13608 186.5
[M+CH3COO]- 361.15173 201.9
[M+Na-2H]- 323.11255 174.7
[M]+ 302.13733 168.7
[M]- 302.13843 168.7
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.