CID 98063

D,l-2-bromoisocaproylglycine

Structural Information

Molecular Formula
C8H14BrNO3
SMILES
CC(C)CC(C(=O)NCC(=O)O)Br
InChI
InChI=1S/C8H14BrNO3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,12)
InChIKey
PTUKJDOWJCFIBV-UHFFFAOYSA-N
Compound name
2-[(2-bromo-4-methylpentanoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.01572 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.02300 150.6
[M+Na]+ 274.00494 158.5
[M-H]- 250.00844 151.8
[M+NH4]+ 269.04954 169.8
[M+K]+ 289.97888 148.5
[M+H-H2O]+ 234.01298 149.8
[M+HCOO]- 296.01392 167.8
[M+CH3COO]- 310.02957 192.3
[M+Na-2H]- 271.99039 152.2
[M]+ 251.01517 168.1
[M]- 251.01627 168.1
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

No patent data available for this compound.