CID 4191659

(+)-mono-(1,2,2-trimethylpropyl) phthalate

Structural Information

Molecular Formula
C14H18O4
SMILES
CC(C(C)(C)C)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C14H18O4/c1-9(14(2,3)4)18-13(17)11-8-6-5-7-10(11)12(15)16/h5-9H,1-4H3,(H,15,16)
InChIKey
XDYJXSYQEHXZHY-UHFFFAOYSA-N
Compound name
2-(3,3-dimethylbutan-2-yloxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 155.8
[M+Na]+ 273.10973 161.9
[M-H]- 249.11323 158.2
[M+NH4]+ 268.15433 172.4
[M+K]+ 289.08367 160.9
[M+H-H2O]+ 233.11777 150.4
[M+HCOO]- 295.11871 174.1
[M+CH3COO]- 309.13436 193.0
[M+Na-2H]- 271.09518 157.6
[M]+ 250.11996 158.0
[M]- 250.12106 158.0
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.