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

497
Patents

171.1048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11208 135.6
[M+Na]+ 194.09402 145.1
[M-H]- 170.09752 141.7
[M+NH4]+ 189.13862 156.9
[M+K]+ 210.06796 141.8
[M+H-H2O]+ 154.10206 128.8
[M+HCOO]- 216.10300 160.3
[M+CH3COO]- 230.11865 180.9
[M+Na-2H]- 192.07947 141.0
[M]+ 171.10425 136.2
[M]- 171.10535 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