CID 75480863

4-(butylsulfanyl)-3-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C12H13F3O2S
SMILES
CCCCSC1=C(C=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H13F3O2S/c1-2-3-6-18-10-5-4-8(11(16)17)7-9(10)12(13,14)15/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKey
OSTOMFHRGDRDQN-UHFFFAOYSA-N
Compound name
4-butylsulfanyl-3-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.05884 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06612 156.7
[M+Na]+ 301.04806 164.5
[M-H]- 277.05156 155.1
[M+NH4]+ 296.09266 172.8
[M+K]+ 317.02200 160.0
[M+H-H2O]+ 261.05610 148.4
[M+HCOO]- 323.05704 168.3
[M+CH3COO]- 337.07269 195.7
[M+Na-2H]- 299.03351 156.2
[M]+ 278.05829 156.2
[M]- 278.05939 156.2
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.