CID 108020544

1690161-05-7

Structural Information

Molecular Formula
C9H11NO5
SMILES
C#CCCC(=O)N[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C9H11NO5/c1-2-3-4-7(11)10-6(9(14)15)5-8(12)13/h1,6H,3-5H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1
InChIKey
HUVMLLAQWGGEDV-ZCFIWIBFSA-N
Compound name
(2R)-2-(pent-4-ynoylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.06372 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 148.4
[M+Na]+ 236.05294 154.8
[M-H]- 212.05644 145.2
[M+NH4]+ 231.09754 162.8
[M+K]+ 252.02688 153.9
[M+H-H2O]+ 196.06098 137.1
[M+HCOO]- 258.06192 161.8
[M+CH3COO]- 272.07757 192.6
[M+Na-2H]- 234.03839 147.6
[M]+ 213.06317 142.6
[M]- 213.06427 142.6
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.