CID 74922

1-benzylpyrrole

Structural Information

Molecular Formula
C11H11N
SMILES
C1=CC=C(C=C1)CN2C=CC=C2
InChI
InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
InChIKey
FNEQHKCQXDKYEO-UHFFFAOYSA-N
Compound name
1-benzylpyrrole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

6727
Patents

157.08914 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.096416 131.8
[M+Na]+ 180.078358 139.7
[M-H]- 156.081864 137.1
[M+NH4]+ 175.122963 152.9
[M+K]+ 196.052298 136.7
[M+H-H2O]+ 140.086400 124.6
[M+HCOO]- 202.087341 156.7
[M+CH3COO]- 216.102991 145.9
[M+Na-2H]- 178.063806 139.0
[M]+ 157.08859142 131.1
[M]- 157.08968858 131.1
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