CID 80474

5-chlorovaleronitrile

Structural Information

Molecular Formula
C5H8ClN
SMILES
C(CCCl)CC#N
InChI
InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
InChIKey
JSAWFGSXRPCFSW-UHFFFAOYSA-N
Compound name
5-chloropentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

468
Patents

117.03453 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.04181 119.0
[M+Na]+ 140.02375 129.4
[M-H]- 116.02725 120.0
[M+NH4]+ 135.06835 140.5
[M+K]+ 155.99769 127.0
[M+H-H2O]+ 100.03179 109.4
[M+HCOO]- 162.03273 135.8
[M+CH3COO]- 176.04838 183.0
[M+Na-2H]- 138.00920 126.4
[M]+ 117.03398 116.7
[M]- 117.03508 116.7
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