CID 10963

3-chloropropionitrile

Structural Information

Molecular Formula
C3H4ClN
SMILES
C(CCl)C#N
InChI
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
InChIKey
GNHMRTZZNHZDDM-UHFFFAOYSA-N
Compound name
3-chloropropanenitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3
References

1676
Patents

89.00323 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.010506 110.9
[M+Na]+ 111.99245 122.1
[M-H]- 87.995954 112.3
[M+NH4]+ 107.03705 133.4
[M+K]+ 127.96639 120.1
[M+H-H2O]+ 72.000490 101.7
[M+HCOO]- 134.00143 128.3
[M+CH3COO]- 148.01708 177.5
[M+Na-2H]- 109.97790 119.3
[M]+ 89.002681 107.9
[M]- 89.003779 107.9
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.