CID 76749

3260-88-6

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
3
Annotation Hits

0
References

322
Patents

156.0342 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.041476 126.8
[M+Na]+ 179.023418 137.4
[M-H]- 155.026924 131.2
[M+NH4]+ 174.068023 149.4
[M+K]+ 194.997358 134.4
[M+H-H2O]+ 139.031460 122.8
[M+HCOO]- 201.032401 147.5
[M+CH3COO]- 215.048051 176.5
[M+Na-2H]- 177.008866 134.0
[M]+ 156.03365142 130.6
[M]- 156.03474858 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