CID 4962401

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
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

literature stripe

Patent stripe

patents stripe