CID 21515515

55703-81-6

Structural Information

Molecular Formula
C12H16O4
SMILES
CC(C)C1=C(C=C(C=C1OC)C(=O)O)OC
InChI
InChI=1S/C12H16O4/c1-7(2)11-9(15-3)5-8(12(13)14)6-10(11)16-4/h5-7H,1-4H3,(H,13,14)
InChIKey
XMENJIQNZZREBQ-UHFFFAOYSA-N
Compound name
3,5-dimethoxy-4-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

224.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 147.4
[M+Na]+ 247.094078 155.5
[M-H]- 223.097584 150.4
[M+NH4]+ 242.138683 165.6
[M+K]+ 263.068018 154.7
[M+H-H2O]+ 207.102120 141.8
[M+HCOO]- 269.103061 168.6
[M+CH3COO]- 283.118711 190.4
[M+Na-2H]- 245.079526 149.2
[M]+ 224.10431142 151.6
[M]- 224.10540858 151.6
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

patents stripe