CID 89854

22819-91-6

Structural Information

Molecular Formula
C7H12ClN
SMILES
C(CCCCl)CCC#N
InChI
InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2
InChIKey
FXBITRHTKQZLRX-UHFFFAOYSA-N
Compound name
7-chloroheptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

145.06583 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.07311 127.0
[M+Na]+ 168.05505 136.7
[M-H]- 144.05855 127.7
[M+NH4]+ 163.09965 147.5
[M+K]+ 184.02899 133.7
[M+H-H2O]+ 128.06309 117.0
[M+HCOO]- 190.06403 143.2
[M+CH3COO]- 204.07968 188.4
[M+Na-2H]- 166.04050 133.5
[M]+ 145.06528 125.4
[M]- 145.06638 125.4
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