CID 111740

Monoheptyl phthalate

Structural Information

Molecular Formula
C15H20O4
SMILES
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)
InChIKey
DMVQNBGDYPFJCC-UHFFFAOYSA-N
Compound name
2-heptoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

699
Patents

264.13617 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 162.2
[M+Na]+ 287.125388 167.5
[M-H]- 263.128894 163.8
[M+NH4]+ 282.169993 178.0
[M+K]+ 303.099328 165.2
[M+H-H2O]+ 247.133430 155.5
[M+HCOO]- 309.134371 182.6
[M+CH3COO]- 323.150021 195.3
[M+Na-2H]- 285.110836 163.6
[M]+ 264.13562142 165.8
[M]- 264.13671858 165.8
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