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]+ 233.035476 148.2
[M+Na]+ 255.017418 157.7
[M-H]- 231.020924 147.9
[M+NH4]+ 250.062023 164.3
[M+K]+ 270.991358 154.2
[M+H-H2O]+ 215.025460 133.7
[M+HCOO]- 277.026401 159.2
[M+CH3COO]- 291.042051 201.7
[M+Na-2H]- 253.002866 149.3
[M]+ 232.02765142 139.4
[M]- 232.02874858 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.