CID 126688593

2-{[(tert-butoxy)carbonyl](2-chloroethyl)amino}acetic acid

Structural Information

Molecular Formula
C9H16ClNO4
SMILES
CC(C)(C)OC(=O)N(CCCl)CC(=O)O
InChI
InChI=1S/C9H16ClNO4/c1-9(2,3)15-8(14)11(5-4-10)6-7(12)13/h4-6H2,1-3H3,(H,12,13)
InChIKey
FKRAWNAYCUXJBU-UHFFFAOYSA-N
Compound name
2-[2-chloroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

237.07678 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08406 150.5
[M+Na]+ 260.06600 156.9
[M-H]- 236.06950 150.9
[M+NH4]+ 255.11060 169.0
[M+K]+ 276.03994 156.3
[M+H-H2O]+ 220.07404 146.7
[M+HCOO]- 282.07498 167.0
[M+CH3COO]- 296.09063 191.9
[M+Na-2H]- 258.05145 153.2
[M]+ 237.07623 155.9
[M]- 237.07733 155.9
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

patents stripe