CID 561506

1-benzyl-2,5-dihydropyrrole

Structural Information

Molecular Formula
C11H13N
SMILES
C1C=CCN1CC2=CC=CC=C2
InChI
InChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-7H,8-10H2
InChIKey
LRFHKHHUKGZIGE-UHFFFAOYSA-N
Compound name
1-benzyl-2,5-dihydropyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

262
Patents

159.1048 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.112076 133.6
[M+Na]+ 182.094018 140.4
[M-H]- 158.097524 138.5
[M+NH4]+ 177.138623 154.5
[M+K]+ 198.067958 137.7
[M+H-H2O]+ 142.102060 126.3
[M+HCOO]- 204.103001 157.1
[M+CH3COO]- 218.118651 147.1
[M+Na-2H]- 180.079466 139.7
[M]+ 159.10425142 131.4
[M]- 159.10534858 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe