CID 21127025

3376-90-7

Structural Information

Molecular Formula

C₂₁H₂₈O₄S

SMILES

CCC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OC2=CC=CC=C2C

InChI

InChI=1S/C21H28O4S/c1-6-18(24-26(22)25-20-10-8-7-9-16(20)2)15-23-19-13-11-17(12-14-19)21(3,4)5/h7-14,18H,6,15H2,1-5H3

InChIKey

UPXGXSYZPACRKA-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenoxy)butan-2-yl (2-methylphenyl) sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 376.17084 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]+	377.178116	190.9
[M+Na]+	399.160058	195.9
[M-H]-	375.163564	197.1
[M+NH4]+	394.204663	203.3
[M+K]+	415.133998	192.9
[M+H-H2O]+	359.168100	182.6
[M+HCOO]-	421.169041	205.2
[M+CH3COO]-	435.184691	217.5
[M+Na-2H]-	397.145506	190.1
[M]+	376.17029142	198.6
[M]-	376.17138858	198.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe