CID 23266228

4-chloropentanenitrile

Structural Information

Molecular Formula
C5H8ClN
SMILES
CC(CCC#N)Cl
InChI
InChI=1S/C5H8ClN/c1-5(6)3-2-4-7/h5H,2-3H2,1H3
InChIKey
XUKFSXNWRWHCEQ-UHFFFAOYSA-N
Compound name
4-chloropentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

117.03453 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.04181 120.2
[M+Na]+ 140.02375 130.4
[M-H]- 116.02725 121.3
[M+NH4]+ 135.06835 141.6
[M+K]+ 155.99769 128.3
[M+H-H2O]+ 100.03179 110.6
[M+HCOO]- 162.03273 136.0
[M+CH3COO]- 176.04838 183.7
[M+Na-2H]- 138.00920 126.3
[M]+ 117.03398 117.2
[M]- 117.03508 117.2
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

patents stripe