CID 8809

Aramite

Structural Information

Molecular Formula
C15H23ClO4S
SMILES
CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
InChI
InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
InChIKey
YKFRAOGHWKADFJ-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

4318
Patents

334.10056 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.107836 174.7
[M+Na]+ 357.089778 180.9
[M-H]- 333.093284 178.1
[M+NH4]+ 352.134383 190.1
[M+K]+ 373.063718 177.7
[M+H-H2O]+ 317.097820 169.1
[M+HCOO]- 379.098761 185.1
[M+CH3COO]- 393.114411 206.4
[M+Na-2H]- 355.075226 174.6
[M]+ 334.10001142 184.6
[M]- 334.10110858 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe