CID 66515

83-18-1

Structural Information

Molecular Formula
C13H13NO
SMILES
CC1=CC(=C(N1C2=CC=CC=C2)C)C=O
InChI
InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3
InChIKey
LNROIXNEIZSESG-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-phenylpyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

222
Patents

199.09972 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.106996 142.2
[M+Na]+ 222.088938 152.4
[M-H]- 198.092444 148.5
[M+NH4]+ 217.133543 162.5
[M+K]+ 238.062878 148.8
[M+H-H2O]+ 182.096980 135.4
[M+HCOO]- 244.097921 166.9
[M+CH3COO]- 258.113571 186.1
[M+Na-2H]- 220.074386 146.3
[M]+ 199.09917142 144.2
[M]- 199.10026858 144.2
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