CID 595698

7044-92-0

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC1=CC(=C(C=C1C=O)C)C=O

InChI

InChI=1S/C10H10O2/c1-7-3-10(6-12)8(2)4-9(7)5-11/h3-6H,1-2H3

InChIKey

AIBJDPZNCNFKMR-UHFFFAOYSA-N

Compound name

2,5-dimethylterephthalaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 162.06808 Da
Monoisotopic Mass: 1.6
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]+	163.07536	129.3
[M+Na]+	185.05730	139.8
[M-H]-	161.06080	134.0
[M+NH4]+	180.10190	151.0
[M+K]+	201.03124	137.6
[M+H-H2O]+	145.06534	124.4
[M+HCOO]-	207.06628	154.5
[M+CH3COO]-	221.08193	180.1
[M+Na-2H]-	183.04275	135.3
[M]+	162.06753	132.4
[M]-	162.06863	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe