CID 13763655

2-(chloromethyl)-4-methoxy-1-methylbenzene

Structural Information

Molecular Formula
C9H11ClO
SMILES
CC1=C(C=C(C=C1)OC)CCl
InChI
InChI=1S/C9H11ClO/c1-7-3-4-9(11-2)5-8(7)6-10/h3-5H,6H2,1-2H3
InChIKey
AKHKPPMSUZKBHZ-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-methoxy-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

170.04984 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.057116 131.6
[M+Na]+ 193.039058 141.8
[M-H]- 169.042564 135.8
[M+NH4]+ 188.083663 153.7
[M+K]+ 209.012998 138.5
[M+H-H2O]+ 153.047100 127.4
[M+HCOO]- 215.048041 151.9
[M+CH3COO]- 229.063691 179.5
[M+Na-2H]- 191.024506 138.2
[M]+ 170.04929142 135.7
[M]- 170.05038858 135.7
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