CID 76749

3-chloro-2-methylanisole

Structural Information

Molecular Formula
C8H9ClO
SMILES
CC1=C(C=CC=C1Cl)OC
InChI
InChI=1S/C8H9ClO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKey
LTVRGAWOEOKGJZ-UHFFFAOYSA-N
Compound name
1-chloro-3-methoxy-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

307
Patents

156.0342 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04148 126.8
[M+Na]+ 179.02342 137.4
[M-H]- 155.02692 131.2
[M+NH4]+ 174.06802 149.4
[M+K]+ 194.99736 134.4
[M+H-H2O]+ 139.03146 122.8
[M+HCOO]- 201.03240 147.5
[M+CH3COO]- 215.04805 176.5
[M+Na-2H]- 177.00887 134.0
[M]+ 156.03365 130.6
[M]- 156.03475 130.6
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