CID 15956295

Schembl8708316

Structural Information

Molecular Formula
C18H17N5O
SMILES
CCN1C2=C(N=C(C=C2)C3=CC=CN3)N(C4=C(C1=O)C=CC=N4)C
InChI
InChI=1S/C18H17N5O/c1-3-23-15-9-8-14(13-7-5-10-19-13)21-17(15)22(2)16-12(18(23)24)6-4-11-20-16/h4-11,19H,3H2,1-2H3
InChIKey
KHUPBGOEDUKFOG-UHFFFAOYSA-N
Compound name
9-ethyl-2-methyl-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

319.1433 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15058 180.1
[M+Na]+ 342.13252 190.6
[M-H]- 318.13602 183.2
[M+NH4]+ 337.17712 190.7
[M+K]+ 358.10646 186.6
[M+H-H2O]+ 302.14056 168.5
[M+HCOO]- 364.14150 193.9
[M+CH3COO]- 378.15715 189.3
[M+Na-2H]- 340.11797 183.0
[M]+ 319.14275 177.9
[M]- 319.14385 177.9
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