CID 110394

Monoisononyl phthalate

Structural Information

Molecular Formula
C17H24O4
SMILES
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)
InChIKey
RNCMBSSLYOAVRT-UHFFFAOYSA-N
Compound name
2-(7-methyloctoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

352
Patents

292.16745 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 170.9
[M+Na]+ 315.15667 180.2
[M+NH4]+ 310.20127 176.2
[M+K]+ 331.13061 175.2
[M-H]- 291.16017 170.3
[M+Na-2H]- 313.14212 173.6
[M]+ 292.16690 171.7
[M]- 292.16800 171.7
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