CID 54066575

Monopentan-2-yl phthalate

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCC(C)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C13H16O4/c1-3-6-9(2)17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-9H,3,6H2,1-2H3,(H,14,15)
InChIKey
MDKPYAGDECEICL-UHFFFAOYSA-N
Compound name
2-pentan-2-yloxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

236.10486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.7
[M+Na]+ 259.094078 158.6
[M-H]- 235.097584 154.8
[M+NH4]+ 254.138683 169.6
[M+K]+ 275.068018 157.3
[M+H-H2O]+ 219.102120 146.6
[M+HCOO]- 281.103061 172.8
[M+CH3COO]- 295.118711 190.3
[M+Na-2H]- 257.079526 154.0
[M]+ 236.10431142 155.0
[M]- 236.10540858 155.0
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