CID 13133

813-74-1

Structural Information

Molecular Formula
C3H2Cl3N
SMILES
C(C(C#N)(Cl)Cl)Cl
InChI
InChI=1S/C3H2Cl3N/c4-1-3(5,6)2-7/h1H2
InChIKey
XMVOGXZDRUZXAP-UHFFFAOYSA-N
Compound name
2,2,3-trichloropropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

156.92528 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.93256 128.3
[M+Na]+ 179.91450 140.2
[M-H]- 155.91800 128.4
[M+NH4]+ 174.95910 148.4
[M+K]+ 195.88844 135.6
[M+H-H2O]+ 139.92254 120.9
[M+HCOO]- 201.92348 134.7
[M+CH3COO]- 215.93913 187.4
[M+Na-2H]- 177.89995 134.7
[M]+ 156.92473 125.4
[M]- 156.92583 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe