CID 21118160

Monolauryl trimellitate

Structural Information

Molecular Formula

C₂₁H₃₀O₆

SMILES

CCCCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C21H30O6/c1-2-3-4-5-6-7-8-9-10-11-14-27-21(26)17-13-12-16(19(22)23)15-18(17)20(24)25/h12-13,15H,2-11,14H2,1H3,(H,22,23)(H,24,25)

InChIKey

MQMMRCAORHXJCF-UHFFFAOYSA-N

Compound name

4-dodecoxycarbonylbenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 378.20422 Da
Monoisotopic Mass: 6.4
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]+	379.211496	193.0
[M+Na]+	401.193438	195.7
[M-H]-	377.196944	192.3
[M+NH4]+	396.238043	203.2
[M+K]+	417.167378	192.6
[M+H-H2O]+	361.201480	185.3
[M+HCOO]-	423.202421	209.3
[M+CH3COO]-	437.218071	216.3
[M+Na-2H]-	399.178886	189.1
[M]+	378.20367142	198.8
[M]-	378.20476858	198.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe