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: 196
Patents: 199.09972 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.10700	142.2
[M+Na]+	222.08894	152.4
[M-H]-	198.09244	148.5
[M+NH4]+	217.13354	162.5
[M+K]+	238.06288	148.8
[M+H-H2O]+	182.09698	135.4
[M+HCOO]-	244.09792	166.9
[M+CH3COO]-	258.11357	186.1
[M+Na-2H]-	220.07439	146.3
[M]+	199.09917	144.2
[M]-	199.10027	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe