CID 598497

4-chloro-3,5-dimethylanisole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

170.04984 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.057116 130.7
[M+Na]+ 193.039058 141.8
[M-H]- 169.042564 135.3
[M+NH4]+ 188.083663 153.1
[M+K]+ 209.012998 138.6
[M+H-H2O]+ 153.047100 126.8
[M+HCOO]- 215.048041 151.1
[M+CH3COO]- 229.063691 180.7
[M+Na-2H]- 191.024506 136.7
[M]+ 170.04929142 135.3
[M]- 170.05038858 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe