CID 103986

Hexadecyl hydrogen phthalate

Structural Information

Molecular Formula

C₂₄H₃₈O₄

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-24(27)22-19-16-15-18-21(22)23(25)26/h15-16,18-19H,2-14,17,20H2,1H3,(H,25,26)

InChIKey

VCLGPSQEYABDHT-UHFFFAOYSA-N

Compound name

2-hexadecoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 580
Patents: 390.277 Da
Monoisotopic Mass: 9.6
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]+	391.284276	203.3
[M+Na]+	413.266218	204.5
[M-H]-	389.269724	203.0
[M+NH4]+	408.310823	213.8
[M+K]+	429.240158	200.1
[M+H-H2O]+	373.274260	194.7
[M+HCOO]-	435.275201	220.5
[M+CH3COO]-	449.290851	222.0
[M+Na-2H]-	411.251666	199.8
[M]+	390.27645142	210.1
[M]-	390.27754858	210.1

Literature stripe

literature stripe

Patent stripe

patents stripe