CID 46926339

3-chlorodiaminopimelate

Structural Information

Molecular Formula
C7H13ClN2O4
SMILES
C(C[C@@H](C(=O)O)N)[C@H]([C@H](C(=O)O)N)Cl
InChI
InChI=1S/C7H13ClN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m1/s1
InChIKey
UZCHFKQDEKHHGI-MROZADKFSA-N
Compound name
(2S,3R,6S)-2,6-diamino-3-chloroheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05638 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06366 147.6
[M+Na]+ 247.04560 151.9
[M-H]- 223.04910 144.1
[M+NH4]+ 242.09020 163.6
[M+K]+ 263.01954 150.1
[M+H-H2O]+ 207.05364 143.5
[M+HCOO]- 269.05458 161.0
[M+CH3COO]- 283.07023 189.0
[M+Na-2H]- 245.03105 144.8
[M]+ 224.05583 144.9
[M]- 224.05693 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.