CID 16786184

2-amino-2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile hydrochloride

Structural Information

Molecular Formula
C9H7F3N2S
SMILES
C1=CC(=CC=C1C(C#N)N)SC(F)(F)F
InChI
InChI=1S/C9H7F3N2S/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8H,14H2
InChIKey
GCRYPQGJURZRBT-UHFFFAOYSA-N
Compound name
2-amino-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0282 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03548 148.2
[M+Na]+ 255.01742 157.7
[M-H]- 231.02092 147.9
[M+NH4]+ 250.06202 164.3
[M+K]+ 270.99136 154.2
[M+H-H2O]+ 215.02546 133.7
[M+HCOO]- 277.02640 159.2
[M+CH3COO]- 291.04205 201.7
[M+Na-2H]- 253.00287 149.3
[M]+ 232.02765 139.4
[M]- 232.02875 139.4
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.