CID 28777652

2-(4-methylpentanamido)acetic acid

Structural Information

Molecular Formula
C8H15NO3
SMILES
CC(C)CCC(=O)NCC(=O)O
InChI
InChI=1S/C8H15NO3/c1-6(2)3-4-7(10)9-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
BQIHXZIDVMRVRP-UHFFFAOYSA-N
Compound name
2-(4-methylpentanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

173.1052 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.11248 140.2
[M+Na]+ 196.09442 145.2
[M-H]- 172.09792 138.8
[M+NH4]+ 191.13902 159.3
[M+K]+ 212.06836 145.1
[M+H-H2O]+ 156.10246 135.0
[M+HCOO]- 218.10340 160.9
[M+CH3COO]- 232.11905 181.5
[M+Na-2H]- 194.07987 142.0
[M]+ 173.10465 140.3
[M]- 173.10575 140.3
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