CID 2560431

29330-07-2

Structural Information

Molecular Formula
C7H7F2NS
SMILES
C1=CC=C(C(=C1)N)SC(F)F
InChI
InChI=1S/C7H7F2NS/c8-7(9)11-6-4-2-1-3-5(6)10/h1-4,7H,10H2
InChIKey
VNYLLNCVORSDAC-UHFFFAOYSA-N
Compound name
2-(difluoromethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

175.02673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03401 129.6
[M+Na]+ 198.01595 137.9
[M-H]- 174.01945 130.5
[M+NH4]+ 193.06055 149.9
[M+K]+ 213.98989 134.5
[M+H-H2O]+ 158.02399 122.2
[M+HCOO]- 220.02493 146.6
[M+CH3COO]- 234.04058 180.7
[M+Na-2H]- 196.00140 131.8
[M]+ 175.02618 126.7
[M]- 175.02728 126.7
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

patents stripe