CID 6424504

Methyl neopentyl phthalic acid

Structural Information

Molecular Formula
C14H18O4
SMILES
CC(C)(C)COC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C14H18O4/c1-14(2,3)9-18-13(16)11-8-6-5-7-10(11)12(15)17-4/h5-8H,9H2,1-4H3
InChIKey
LJBHDCZOMUACDL-UHFFFAOYSA-N
Compound name
2-O-(2,2-dimethylpropyl) 1-O-methyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 156.1
[M+Na]+ 273.10973 162.9
[M-H]- 249.11323 159.9
[M+NH4]+ 268.15433 173.6
[M+K]+ 289.08367 162.3
[M+H-H2O]+ 233.11777 150.3
[M+HCOO]- 295.11871 176.9
[M+CH3COO]- 309.13436 193.9
[M+Na-2H]- 271.09518 159.6
[M]+ 250.11996 160.8
[M]- 250.12106 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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