CID 44215

62936-23-6

Structural Information

Molecular Formula
C8H7ClO4
SMILES
COC1=C(C(=CC(=C1)C(=O)O)Cl)O
InChI
InChI=1S/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
InChIKey
XBRYEHVBBMSSCG-UHFFFAOYSA-N
Compound name
3-chloro-4-hydroxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

202.00328 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01056 136.2
[M+Na]+ 224.99250 149.0
[M+NH4]+ 220.03710 143.5
[M+K]+ 240.96644 144.5
[M-H]- 200.99600 136.3
[M+Na-2H]- 222.97795 141.3
[M]+ 202.00273 138.1
[M]- 202.00383 138.1
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