CID 69965

1,7-dichloroheptane

Structural Information

Molecular Formula
C7H14Cl2
SMILES
C(CCCCl)CCCCl
InChI
InChI=1S/C7H14Cl2/c8-6-4-2-1-3-5-7-9/h1-7H2
InChIKey
PSEMXLIZFGUOGC-UHFFFAOYSA-N
Compound name
1,7-dichloroheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

681
Patents

168.04726 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.05454 134.7
[M+Na]+ 191.03648 142.6
[M-H]- 167.03998 133.9
[M+NH4]+ 186.08108 156.6
[M+K]+ 207.01042 138.3
[M+H-H2O]+ 151.04452 131.9
[M+HCOO]- 213.04546 148.5
[M+CH3COO]- 227.06111 179.3
[M+Na-2H]- 189.02193 140.1
[M]+ 168.04671 138.7
[M]- 168.04781 138.7
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