CID 90532

Monohexyl phthalate

Structural Information

Molecular Formula
C14H18O4
SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
InChIKey
XOSNGXNHDRYFEF-UHFFFAOYSA-N
Compound name
2-hexoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

856
Patents

250.12051 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 157.9
[M+Na]+ 273.10973 168.2
[M+NH4]+ 268.15433 163.8
[M+K]+ 289.08367 163.0
[M-H]- 249.11323 157.7
[M+Na-2H]- 271.09518 161.7
[M]+ 250.11996 159.0
[M]- 250.12106 159.0
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