CID 216039

Brn 2772232

Structural Information

Molecular Formula
C19H21ClO2S
SMILES
CC1=CC(=C(C(=C1)C)C(CCC(=O)O)SC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C19H21ClO2S/c1-12-10-13(2)19(14(3)11-12)17(8-9-18(21)22)23-16-6-4-15(20)5-7-16/h4-7,10-11,17H,8-9H2,1-3H3,(H,21,22)
InChIKey
JHSLCIONTGOLNH-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfanyl-4-(2,4,6-trimethylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0951 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10238 177.9
[M+Na]+ 371.08432 185.8
[M-H]- 347.08782 183.6
[M+NH4]+ 366.12892 192.4
[M+K]+ 387.05826 179.1
[M+H-H2O]+ 331.09236 171.8
[M+HCOO]- 393.09330 188.1
[M+CH3COO]- 407.10895 211.3
[M+Na-2H]- 369.06977 175.0
[M]+ 348.09455 183.9
[M]- 348.09565 183.9
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.