CID 17313

Heptanoyl chloride

Structural Information

Molecular Formula
C7H13ClO
SMILES
CCCCCCC(=O)Cl
InChI
InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKey
UCVODTZQZHMTPN-UHFFFAOYSA-N
Compound name
heptanoyl chloride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3276
Patents

148.06549 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.07277 129.7
[M+Na]+ 171.05471 141.2
[M+NH4]+ 166.09931 138.3
[M+K]+ 187.02865 134.4
[M-H]- 147.05821 129.5
[M+Na-2H]- 169.04016 134.0
[M]+ 148.06494 131.4
[M]- 148.06604 131.4
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