CID 2115236

3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid

Structural Information

Molecular Formula
C12H15ClO4
SMILES
CC(C)COC1=C(C=C(C=C1Cl)C(=O)O)OC
InChI
InChI=1S/C12H15ClO4/c1-7(2)6-17-11-9(13)4-8(12(14)15)5-10(11)16-3/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKey
ADUPEEQMQRYTAY-UHFFFAOYSA-N
Compound name
3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0659 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.073176 152.3
[M+Na]+ 281.055118 161.2
[M-H]- 257.058624 155.2
[M+NH4]+ 276.099723 170.0
[M+K]+ 297.029058 158.4
[M+H-H2O]+ 241.063160 147.7
[M+HCOO]- 303.064101 169.1
[M+CH3COO]- 317.079751 194.1
[M+Na-2H]- 279.040566 153.8
[M]+ 258.06535142 158.6
[M]- 258.06644858 158.6
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

No patent data available for this compound.