CID 165430634

(2~{s})-2-acetamido-~{n}-(3-bromanylprop-2-ynyl)butanediamide

Structural Information

Molecular Formula
C9H12BrN3O3
SMILES
CC(=O)N[C@@H](CC(=O)N)C(=O)NCC#CBr
InChI
InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKey
JMTFRQZEUVQLRL-ZETCQYMHSA-N
Compound name
(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0062 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.01348 157.4
[M+Na]+ 311.99542 165.7
[M-H]- 287.99892 156.9
[M+NH4]+ 307.04002 172.3
[M+K]+ 327.96936 155.3
[M+H-H2O]+ 272.00346 148.4
[M+HCOO]- 334.00440 173.6
[M+CH3COO]- 348.02005 208.8
[M+Na-2H]- 309.98087 157.5
[M]+ 289.00565 165.9
[M]- 289.00675 165.9
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

No patent data available for this compound.