CID 92272

Monoisobutyl phthalate

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKey
RZJSUWQGFCHNFS-UHFFFAOYSA-N
Compound name
2-(2-methylpropoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

70
References

1401
Patents

222.0892 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 148.0
[M+Na]+ 245.07842 154.3
[M-H]- 221.08192 150.3
[M+NH4]+ 240.12302 165.5
[M+K]+ 261.05236 153.3
[M+H-H2O]+ 205.08646 142.1
[M+HCOO]- 267.08740 168.4
[M+CH3COO]- 281.10305 187.3
[M+Na-2H]- 243.06387 149.8
[M]+ 222.08865 149.9
[M]- 222.08975 149.9
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