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]+ 351.16246 182.5
[M+Na]+ 373.14440 185.4
[M-H]- 349.14790 186.6
[M+NH4]+ 368.18900 195.1
[M+K]+ 389.11834 182.1
[M+H-H2O]+ 333.15244 175.3
[M+HCOO]- 395.15338 192.4
[M+CH3COO]- 409.16903 211.3
[M+Na-2H]- 371.12985 177.1
[M]+ 350.15463 183.2
[M]- 350.15573 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.