CID 36655

Butyl methyl phthalate

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3
InChIKey
XXFSYINDUHLBIL-UHFFFAOYSA-N
Compound name
2-O-butyl 1-O-methyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

262
Patents

236.10486 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.4
[M+Na]+ 259.09408 159.1
[M-H]- 235.09758 155.9
[M+NH4]+ 254.13868 170.2
[M+K]+ 275.06802 158.2
[M+H-H2O]+ 219.10212 145.9
[M+HCOO]- 281.10306 175.0
[M+CH3COO]- 295.11871 191.2
[M+Na-2H]- 257.07953 155.4
[M]+ 236.10431 157.2
[M]- 236.10541 157.2
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