CID 3074874

166042-09-7

Structural Information

Molecular Formula
C20H19N5O
SMILES
CC(C)C1=CC=CC2=C(C(=O)N(C2=C1)CC3=CC=CC=C3)C4=NNN=N4
InChI
InChI=1S/C20H19N5O/c1-13(2)15-9-6-10-16-17(11-15)25(12-14-7-4-3-5-8-14)20(26)18(16)19-21-23-24-22-19/h3-11,13H,12H2,1-2H3,(H,21,22,23,24)
InChIKey
BWQZSSQCFHRJFT-UHFFFAOYSA-N
Compound name
1-benzyl-7-propan-2-yl-3-(2H-tetrazol-5-yl)cyclohepta[b]pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

345.15897 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.166246 183.6
[M+Na]+ 368.148188 193.5
[M-H]- 344.151694 189.8
[M+NH4]+ 363.192793 193.6
[M+K]+ 384.122128 189.9
[M+H-H2O]+ 328.156230 171.7
[M+HCOO]- 390.157171 200.8
[M+CH3COO]- 404.172821 193.2
[M+Na-2H]- 366.133636 183.7
[M]+ 345.15842142 183.4
[M]- 345.15951858 183.4
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