CID 246772

4-chloro-2,3,5-trimethylphenol

Structural Information

Molecular Formula
C9H11ClO
SMILES
CC1=CC(=C(C(=C1Cl)C)C)O
InChI
InChI=1S/C9H11ClO/c1-5-4-8(11)6(2)7(3)9(5)10/h4,11H,1-3H3
InChIKey
LXBONPACIOPBAZ-UHFFFAOYSA-N
Compound name
4-chloro-2,3,5-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

170.04984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05712 130.7
[M+Na]+ 193.03906 142.3
[M-H]- 169.04256 134.3
[M+NH4]+ 188.08366 152.7
[M+K]+ 209.01300 138.2
[M+H-H2O]+ 153.04710 127.4
[M+HCOO]- 215.04804 149.5
[M+CH3COO]- 229.06369 179.2
[M+Na-2H]- 191.02451 135.4
[M]+ 170.04929 133.7
[M]- 170.05039 133.7
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