CID 160253

35748-65-3

Structural Information

Molecular Formula
C7H13IN2O3
SMILES
C(C[C@@H](C(=O)O)N)CNC(=O)CI
InChI
InChI=1S/C7H13IN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey
ZDWGLSKCVZNFLT-YFKPBYRVSA-N
Compound name
(2S)-2-amino-5-[(2-iodoacetyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

133
Patents

299.9971 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.00438 163.4
[M+Na]+ 322.98632 160.5
[M-H]- 298.98982 155.0
[M+NH4]+ 318.03092 175.9
[M+K]+ 338.96026 165.7
[M+H-H2O]+ 282.99436 153.6
[M+HCOO]- 344.99530 179.2
[M+CH3COO]- 359.01095 194.2
[M+Na-2H]- 320.97177 151.2
[M]+ 299.99655 158.7
[M]- 299.99765 158.7
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