CID 40738

53346-75-1

Structural Information

Molecular Formula
C9H11ClO
SMILES
CCC1=C(C(=CC(=C1)Cl)C)O
InChI
InChI=1S/C9H11ClO/c1-3-7-5-8(10)4-6(2)9(7)11/h4-5,11H,3H2,1-2H3
InChIKey
UAZSNTRHVDOYOW-UHFFFAOYSA-N
Compound name
4-chloro-2-ethyl-6-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

170.04984 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.057116 131.6
[M+Na]+ 193.039058 142.2
[M-H]- 169.042564 134.7
[M+NH4]+ 188.083663 153.2
[M+K]+ 209.012998 138.1
[M+H-H2O]+ 153.047100 128.0
[M+HCOO]- 215.048041 150.4
[M+CH3COO]- 229.063691 178.0
[M+Na-2H]- 191.024506 137.0
[M]+ 170.04929142 134.2
[M]- 170.05038858 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe