CID 74918

Hexanoic anhydride

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCCC(=O)OC(=O)CCCCC
InChI
InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3
InChIKey
PKHMTIRCAFTBDS-UHFFFAOYSA-N
Compound name
hexanoyl hexanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

6917
Patents

214.15689 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 153.5
[M+Na]+ 237.146108 158.5
[M-H]- 213.149614 152.9
[M+NH4]+ 232.190713 172.3
[M+K]+ 253.120048 157.9
[M+H-H2O]+ 197.154150 147.9
[M+HCOO]- 259.155091 174.5
[M+CH3COO]- 273.170741 189.7
[M+Na-2H]- 235.131556 154.9
[M]+ 214.15634142 158.6
[M]- 214.15743858 158.6
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