CID 96024

Phenol, 4-chloro-2-methyl-, acetate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=C(C=CC(=C1)Cl)OC(=O)C
InChI
InChI=1S/C9H9ClO2/c1-6-5-8(10)3-4-9(6)12-7(2)11/h3-5H,1-2H3
InChIKey
LDHGGZYSEHRTGK-UHFFFAOYSA-N
Compound name
(4-chloro-2-methylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1158
Patents

184.02911 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 133.3
[M+Na]+ 207.018328 143.6
[M-H]- 183.021834 137.7
[M+NH4]+ 202.062933 154.7
[M+K]+ 222.992268 140.7
[M+H-H2O]+ 167.026370 129.2
[M+HCOO]- 229.027311 153.2
[M+CH3COO]- 243.042961 180.8
[M+Na-2H]- 205.003776 138.7
[M]+ 184.02856142 137.6
[M]- 184.02965858 137.6
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