CID 3076457

Cyclohepta(b)pyrrol-2(1h)-one, 1-(4-(fluorophenyl)methyl)-7-(1-methylethyl)-3-(1h-tetrazol-5-yl)-

Structural Information

Molecular Formula
C20H18FN5O
SMILES
CC(C)C1=CC=CC2=C(C(=O)N(C2=C1)CC3=CC=C(C=C3)F)C4=NNN=N4
InChI
InChI=1S/C20H18FN5O/c1-12(2)14-4-3-5-16-17(10-14)26(11-13-6-8-15(21)9-7-13)20(27)18(16)19-22-24-25-23-19/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)
InChIKey
PXCUGOWJKDRJLX-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]-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

363.14954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15682 184.9
[M+Na]+ 386.13876 195.7
[M-H]- 362.14226 190.2
[M+NH4]+ 381.18336 194.4
[M+K]+ 402.11270 191.8
[M+H-H2O]+ 346.14680 172.4
[M+HCOO]- 408.14774 201.2
[M+CH3COO]- 422.16339 194.4
[M+Na-2H]- 384.12421 184.0
[M]+ 363.14899 184.3
[M]- 363.15009 184.3
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

patents stripe