CID 169982

3-chloro-4-methoxybenzoic acid

Structural Information

Molecular Formula
C8H7ClO3
SMILES
COC1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
IBCQUQXCTOPJOD-UHFFFAOYSA-N
Compound name
3-chloro-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

521
Patents

186.00838 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.015656 132.0
[M+Na]+ 208.997598 142.1
[M-H]- 185.001104 135.1
[M+NH4]+ 204.042203 152.4
[M+K]+ 224.971538 139.0
[M+H-H2O]+ 169.005640 128.0
[M+HCOO]- 231.006581 150.9
[M+CH3COO]- 245.022231 177.9
[M+Na-2H]- 206.983046 137.4
[M]+ 186.00783142 135.5
[M]- 186.00892858 135.5
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