CID 101122

2-aminoheptanedioic acid

Structural Information

Molecular Formula
C7H13NO4
SMILES
C(CCC(=O)O)CC(C(=O)O)N
InChI
InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)
InChIKey
JUQLUIFNNFIIKC-UHFFFAOYSA-N
Compound name
2-aminoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

11749
Patents

175.08446 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09174 138.9
[M+Na]+ 198.07368 143.7
[M-H]- 174.07718 135.7
[M+NH4]+ 193.11828 156.7
[M+K]+ 214.04762 143.1
[M+H-H2O]+ 158.08172 133.8
[M+HCOO]- 220.08266 158.1
[M+CH3COO]- 234.09831 178.3
[M+Na-2H]- 196.05913 139.6
[M]+ 175.08391 137.2
[M]- 175.08501 137.2
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