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: 353
Patents: 292.16745 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.17473	171.5
[M+Na]+	315.15667	175.6
[M-H]-	291.16017	172.8
[M+NH4]+	310.20127	186.1
[M+K]+	331.13061	173.4
[M+H-H2O]+	275.16471	164.6
[M+HCOO]-	337.16565	190.2
[M+CH3COO]-	351.18130	202.2
[M+Na-2H]-	313.14212	170.6
[M]+	292.16690	175.2
[M]-	292.16800	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe