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 183.3
[M+Na]+ 368.14819 196.2
[M+NH4]+ 363.19279 188.5
[M+K]+ 384.12213 194.0
[M-H]- 344.15169 185.8
[M+Na-2H]- 366.13364 190.5
[M]+ 345.15842 185.8
[M]- 345.15952 185.8
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