CID 15956296

Schembl8706414

Structural Information

Molecular Formula
C17H15N5O
SMILES
CN1C2=C(N=C(C=C2)C3=CC=CN3)N(C4=C(C1=O)C=CC=N4)C
InChI
InChI=1S/C17H15N5O/c1-21-14-8-7-13(12-6-4-9-18-12)20-16(14)22(2)15-11(17(21)23)5-3-10-19-15/h3-10,18H,1-2H3
InChIKey
OYGPPUPISWLLKV-UHFFFAOYSA-N
Compound name
2,9-dimethyl-5-(1H-pyrrol-2-yl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.12766 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13494 175.9
[M+Na]+ 328.11688 186.9
[M-H]- 304.12038 179.2
[M+NH4]+ 323.16148 187.0
[M+K]+ 344.09082 183.0
[M+H-H2O]+ 288.12492 164.5
[M+HCOO]- 350.12586 190.0
[M+CH3COO]- 364.14151 185.5
[M+Na-2H]- 326.10233 179.3
[M]+ 305.12711 173.4
[M]- 305.12821 173.4
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

patents stripe