CID 138040627

3-(cyclopropylmethyl)-4-hydroxy-5-methoxybenzoic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
COC1=CC(=CC(=C1O)CC2CC2)C(=O)O
InChI
InChI=1S/C12H14O4/c1-16-10-6-9(12(14)15)5-8(11(10)13)4-7-2-3-7/h5-7,13H,2-4H2,1H3,(H,14,15)
InChIKey
IWWKEOWXWQMCAR-UHFFFAOYSA-N
Compound name
3-(cyclopropylmethyl)-4-hydroxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0892 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 144.0
[M+Na]+ 245.07842 153.7
[M-H]- 221.08192 149.6
[M+NH4]+ 240.12302 156.7
[M+K]+ 261.05236 150.0
[M+H-H2O]+ 205.08646 138.1
[M+HCOO]- 267.08740 165.1
[M+CH3COO]- 281.10305 188.6
[M+Na-2H]- 243.06387 147.3
[M]+ 222.08865 148.2
[M]- 222.08975 148.2
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.