CID 470719

Bdbm2070

Structural Information

Molecular Formula
C17H17N5O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC#N)C
InChI
InChI=1S/C17H17N5O/c1-3-22-15-13(10-12(11-20-15)6-4-8-18)17(23)21(2)14-7-5-9-19-16(14)22/h5,7,9-11H,3-4,6H2,1-2H3
InChIKey
VBJZVMYVUMEGLS-UHFFFAOYSA-N
Compound name
3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.1433 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.15058 169.3
[M+Na]+ 330.13252 180.1
[M-H]- 306.13602 169.3
[M+NH4]+ 325.17712 179.1
[M+K]+ 346.10646 176.7
[M+H-H2O]+ 290.14056 152.6
[M+HCOO]- 352.14150 180.8
[M+CH3COO]- 366.15715 177.4
[M+Na-2H]- 328.11797 173.7
[M]+ 307.14275 164.2
[M]- 307.14385 164.2
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.