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]+ 346.16625 183.6
[M+Na]+ 368.14819 193.5
[M-H]- 344.15169 189.8
[M+NH4]+ 363.19279 193.6
[M+K]+ 384.12213 189.9
[M+H-H2O]+ 328.15623 171.7
[M+HCOO]- 390.15717 200.8
[M+CH3COO]- 404.17282 193.2
[M+Na-2H]- 366.13364 183.7
[M]+ 345.15842 183.4
[M]- 345.15952 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