CID 4049028

(octane-2-sulfonyl)-benzene

Structural Information

Molecular Formula
C14H22O2S
SMILES
CCCCCCC(C)S(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H22O2S/c1-3-4-5-7-10-13(2)17(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKey
PNIHDTDKDYLWPI-UHFFFAOYSA-N
Compound name
octan-2-ylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.13405 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14133 159.3
[M+Na]+ 277.12327 165.3
[M-H]- 253.12677 162.4
[M+NH4]+ 272.16787 176.9
[M+K]+ 293.09721 161.8
[M+H-H2O]+ 237.13131 153.0
[M+HCOO]- 299.13225 175.2
[M+CH3COO]- 313.14790 193.7
[M+Na-2H]- 275.10872 161.2
[M]+ 254.13350 163.6
[M]- 254.13460 163.6
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