CID 61015635

4-(tert-butylsulfanyl)-3,5-difluoroaniline

Structural Information

Molecular Formula
C10H13F2NS
SMILES
CC(C)(C)SC1=C(C=C(C=C1F)N)F
InChI
InChI=1S/C10H13F2NS/c1-10(2,3)14-9-7(11)4-6(13)5-8(9)12/h4-5H,13H2,1-3H3
InChIKey
IPDWULSPLNBCQJ-UHFFFAOYSA-N
Compound name
4-tert-butylsulfanyl-3,5-difluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.07367 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08095 143.2
[M+Na]+ 240.06289 152.7
[M-H]- 216.06639 144.5
[M+NH4]+ 235.10749 162.6
[M+K]+ 256.03683 148.6
[M+H-H2O]+ 200.07093 136.1
[M+HCOO]- 262.07187 158.6
[M+CH3COO]- 276.08752 190.9
[M+Na-2H]- 238.04834 144.3
[M]+ 217.07312 142.1
[M]- 217.07422 142.1
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.