CID 385

Pimelic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
C(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey
WLJVNTCWHIRURA-UHFFFAOYSA-N
Compound name
heptanedioic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

505
References

139590
Patents

160.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 134.1
[M+Na]+ 183.062778 140.1
[M-H]- 159.066284 131.5
[M+NH4]+ 178.107383 153.3
[M+K]+ 199.036718 139.4
[M+H-H2O]+ 143.070820 129.6
[M+HCOO]- 205.071761 153.9
[M+CH3COO]- 219.087411 172.8
[M+Na-2H]- 181.048226 137.1
[M]+ 160.07301142 135.1
[M]- 160.07410858 135.1
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