CID 66161467

1289090-35-2

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

CC(C)C1=C(C=C(C=C1)Cl)C=O

InChI

InChI=1S/C10H11ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-7H,1-2H3

InChIKey

KUGQOKROJFMWCP-UHFFFAOYSA-N

Compound name

5-chloro-2-propan-2-ylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 182.04984 Da
Monoisotopic Mass: 3.1
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]+	183.057116	134.8
[M+Na]+	205.039058	144.6
[M-H]-	181.042564	138.9
[M+NH4]+	200.083663	156.2
[M+K]+	221.012998	140.9
[M+H-H2O]+	165.047100	130.6
[M+HCOO]-	227.048041	154.0
[M+CH3COO]-	241.063691	182.5
[M+Na-2H]-	203.024506	139.6
[M]+	182.04929142	138.0
[M]-	182.05038858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe