CID 20818054

Schembl11771846

Structural Information

Molecular Formula
C9H17NO4
SMILES
CN(CCCC(=O)O)CCCC(=O)O
InChI
InChI=1S/C9H17NO4/c1-10(6-2-4-8(11)12)7-3-5-9(13)14/h2-7H2,1H3,(H,11,12)(H,13,14)
InChIKey
KJVUADZMCWMCHY-UHFFFAOYSA-N
Compound name
4-[3-carboxypropyl(methyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

203.11575 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.123026 147.0
[M+Na]+ 226.104968 151.4
[M-H]- 202.108474 145.4
[M+NH4]+ 221.149573 164.7
[M+K]+ 242.078908 151.6
[M+H-H2O]+ 186.113010 141.3
[M+HCOO]- 248.113951 167.6
[M+CH3COO]- 262.129601 187.3
[M+Na-2H]- 224.090416 148.4
[M]+ 203.11520142 149.1
[M]- 203.11629858 149.1
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

patents stripe