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

28
Patents

170.04984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.057116 130.7
[M+Na]+ 193.039058 142.3
[M-H]- 169.042564 134.3
[M+NH4]+ 188.083663 152.7
[M+K]+ 209.012998 138.2
[M+H-H2O]+ 153.047100 127.4
[M+HCOO]- 215.048041 149.5
[M+CH3COO]- 229.063691 179.2
[M+Na-2H]- 191.024506 135.4
[M]+ 170.04929142 133.7
[M]- 170.05038858 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