CID 3580079

4-difluoromethanesulfinylaniline

Structural Information

Molecular Formula
C7H7F2NOS
SMILES
C1=CC(=CC=C1N)S(=O)C(F)F
InChI
InChI=1S/C7H7F2NOS/c8-7(9)12(11)6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKey
UZTPYPWZQDZXCR-UHFFFAOYSA-N
Compound name
4-(difluoromethylsulfinyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.02164 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.028916 133.1
[M+Na]+ 214.010858 141.2
[M-H]- 190.014364 134.0
[M+NH4]+ 209.055463 152.5
[M+K]+ 229.984798 138.2
[M+H-H2O]+ 174.018900 125.6
[M+HCOO]- 236.019841 149.5
[M+CH3COO]- 250.035491 182.8
[M+Na-2H]- 211.996306 134.2
[M]+ 191.02109142 130.3
[M]- 191.02218858 130.3
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.