CID 22394963

Monoisobutylphthalic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)CC1=C(C(=CC=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C12H14O4/c1-7(2)6-8-4-3-5-9(11(13)14)10(8)12(15)16/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
WXVFMRKUWGIPRB-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

228
Patents

222.0892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.5
[M+Na]+ 245.078418 154.2
[M-H]- 221.081924 148.7
[M+NH4]+ 240.123023 164.5
[M+K]+ 261.052358 152.4
[M+H-H2O]+ 205.086460 142.1
[M+HCOO]- 267.087401 166.3
[M+CH3COO]- 281.103051 186.8
[M+Na-2H]- 243.063866 148.1
[M]+ 222.08865142 148.0
[M]- 222.08974858 148.0
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