CID 58263886

Tert-butyl 2-(4-sulfanylphenyl)acetate

Structural Information

Molecular Formula
C12H16O2S
SMILES
CC(C)(C)OC(=O)CC1=CC=C(C=C1)S
InChI
InChI=1S/C12H16O2S/c1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9/h4-7,15H,8H2,1-3H3
InChIKey
VEUUILMSXFZMDR-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4-sulfanylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

224.0871 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09438 149.8
[M+Na]+ 247.07632 157.5
[M-H]- 223.07982 153.9
[M+NH4]+ 242.12092 169.1
[M+K]+ 263.05026 155.3
[M+H-H2O]+ 207.08436 144.3
[M+HCOO]- 269.08530 166.3
[M+CH3COO]- 283.10095 188.3
[M+Na-2H]- 245.06177 152.2
[M]+ 224.08655 154.4
[M]- 224.08765 154.4
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