CID 78742

5044-23-5

Structural Information

Molecular Formula
C12H12ClN
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C12H12ClN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
InChIKey
NNKFIFOSLJJRES-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2,5-dimethylpyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

205.06583 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.073106 143.0
[M+Na]+ 228.055048 154.2
[M-H]- 204.058554 149.1
[M+NH4]+ 223.099653 164.0
[M+K]+ 244.028988 148.9
[M+H-H2O]+ 188.063090 136.7
[M+HCOO]- 250.064031 162.9
[M+CH3COO]- 264.079681 157.4
[M+Na-2H]- 226.040496 146.9
[M]+ 205.06528142 145.9
[M]- 205.06637858 145.9
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