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

literature stripe

Patent stripe

patents stripe