CID 66518

2,5-dimethyl-1-phenylpyrrole

Structural Information

Molecular Formula
C12H13N
SMILES
CC1=CC=C(N1C2=CC=CC=C2)C
InChI
InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKey
JNXIFVSGXLGULI-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-phenylpyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

531
Patents

171.1048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.112076 135.6
[M+Na]+ 194.094018 145.1
[M-H]- 170.097524 141.7
[M+NH4]+ 189.138623 156.9
[M+K]+ 210.067958 141.8
[M+H-H2O]+ 154.102060 128.8
[M+HCOO]- 216.103001 160.3
[M+CH3COO]- 230.118651 180.9
[M+Na-2H]- 192.079466 141.0
[M]+ 171.10425142 136.2
[M]- 171.10534858 136.2
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