CID 15956291

Schembl8548273

Structural Information

Molecular Formula
C19H16N6O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CNC(=C4)C#N)C
InChI
InChI=1S/C19H16N6O/c1-3-25-17-14(5-4-8-21-17)19(26)24(2)16-7-6-15(23-18(16)25)12-9-13(10-20)22-11-12/h4-9,11,22H,3H2,1-2H3
InChIKey
KJJPIRPRRALOIO-UHFFFAOYSA-N
Compound name
4-(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-5-yl)-1H-pyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

344.13855 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14583 183.2
[M+Na]+ 367.12777 194.9
[M-H]- 343.13127 183.8
[M+NH4]+ 362.17237 191.1
[M+K]+ 383.10171 188.8
[M+H-H2O]+ 327.13581 164.9
[M+HCOO]- 389.13675 193.2
[M+CH3COO]- 403.15240 190.1
[M+Na-2H]- 365.11322 184.3
[M]+ 344.13800 176.3
[M]- 344.13910 176.3
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.