CID 71404903

3-chlorocyclobutane-1-carbonitrile

Structural Information

Molecular Formula
C5H6ClN
SMILES
C1C(CC1Cl)C#N
InChI
InChI=1S/C5H6ClN/c6-5-1-4(2-5)3-7/h4-5H,1-2H2
InChIKey
RWCOKURETJQQQK-UHFFFAOYSA-N
Compound name
3-chlorocyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

115.018875 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.02615 110.6
[M+Na]+ 138.00809 120.5
[M-H]- 114.01160 114.6
[M+NH4]+ 133.05270 126.5
[M+K]+ 153.98203 121.6
[M+H-H2O]+ 98.016135 96.9
[M+HCOO]- 160.01708 126.2
[M+CH3COO]- 174.03273 185.2
[M+Na-2H]- 135.99354 117.8
[M]+ 115.01833 114.0
[M]- 115.01942 114.0
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