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

0
Patents

376.17084 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.17812 190.9
[M+Na]+ 399.16006 195.9
[M-H]- 375.16356 197.1
[M+NH4]+ 394.20466 203.3
[M+K]+ 415.13400 192.9
[M+H-H2O]+ 359.16810 182.6
[M+HCOO]- 421.16904 205.2
[M+CH3COO]- 435.18469 217.5
[M+Na-2H]- 397.14551 190.1
[M]+ 376.17029 198.6
[M]- 376.17139 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe