CID 125511844

2089257-86-1

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(C)(C)OC(=O)N(CCC(=O)O)CC1CC1
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(7-6-10(14)15)8-9-4-5-9/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
SPXZQBLVCSTGMD-UHFFFAOYSA-N
Compound name
3-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

243.14706 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.154336 155.8
[M+Na]+ 266.136278 162.0
[M-H]- 242.139784 159.9
[M+NH4]+ 261.180883 168.3
[M+K]+ 282.110218 160.8
[M+H-H2O]+ 226.144320 149.9
[M+HCOO]- 288.145261 176.0
[M+CH3COO]- 302.160911 198.2
[M+Na-2H]- 264.121726 158.1
[M]+ 243.14651142 161.6
[M]- 243.14760858 161.6
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