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
4
Annotation Hits

0
References

3359
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 130.6
[M+Na]+ 171.05471 138.3
[M-H]- 147.05821 130.7
[M+NH4]+ 166.09931 152.9
[M+K]+ 187.02865 136.0
[M+H-H2O]+ 131.06275 127.1
[M+HCOO]- 193.06369 149.0
[M+CH3COO]- 207.07934 176.1
[M+Na-2H]- 169.04016 135.6
[M]+ 148.06494 134.1
[M]- 148.06604 134.1
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