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

literature stripe

Patent stripe

patents stripe