CID 80922

3,4,5-trimethoxytoluene

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC1=CC(=C(C(=C1)OC)OC)OC

InChI

InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

InChIKey

KCIZTNZGSBSSRM-UHFFFAOYSA-N

Compound name

1,2,3-trimethoxy-5-methylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 14
References: 4534
Patents: 182.0943 Da
Monoisotopic Mass: 1.8
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]+	183.101576	135.8
[M+Na]+	205.083518	145.6
[M-H]-	181.087024	140.4
[M+NH4]+	200.128123	156.7
[M+K]+	221.057458	145.2
[M+H-H2O]+	165.091560	130.4
[M+HCOO]-	227.092501	160.8
[M+CH3COO]-	241.108151	183.9
[M+Na-2H]-	203.068966	141.6
[M]+	182.09375142	141.7
[M]-	182.09484858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe