CID 3853649

1005159-83-0

Structural Information

Molecular Formula
C19H26O4S
SMILES
CC1CCC(C(C1)OC(=O)CSC2=CC=CC=C2C(=O)O)C(C)C
InChI
InChI=1S/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)
InChIKey
GZPWQYNLYYAAGZ-UHFFFAOYSA-N
Compound name
2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.15518 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.162456 182.5
[M+Na]+ 373.144398 185.4
[M-H]- 349.147904 186.6
[M+NH4]+ 368.189003 195.1
[M+K]+ 389.118338 182.1
[M+H-H2O]+ 333.152440 175.3
[M+HCOO]- 395.153381 192.4
[M+CH3COO]- 409.169031 211.3
[M+Na-2H]- 371.129846 177.1
[M]+ 350.15463142 183.2
[M]- 350.15572858 183.2
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

No patent data available for this compound.