CID 67492824

Tert-butyl 4-sulfanylbenzoate

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)S
InChI
InChI=1S/C11H14O2S/c1-11(2,3)13-10(12)8-4-6-9(14)7-5-8/h4-7,14H,1-3H3
InChIKey
NXFXVANWAGEUDA-UHFFFAOYSA-N
Compound name
tert-butyl 4-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

210.07146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.3
[M+Na]+ 233.06068 153.3
[M-H]- 209.06418 149.5
[M+NH4]+ 228.10528 165.1
[M+K]+ 249.03462 151.4
[M+H-H2O]+ 193.06872 139.9
[M+HCOO]- 255.06966 162.1
[M+CH3COO]- 269.08531 185.3
[M+Na-2H]- 231.04613 148.1
[M]+ 210.07091 149.4
[M]- 210.07201 149.4
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