CID 104002704

2378502-04-4

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CC(C)CN(CC(=O)O)C(=O)NC(C)CC#C
InChI
InChI=1S/C12H20N2O3/c1-5-6-10(4)13-12(17)14(7-9(2)3)8-11(15)16/h1,9-10H,6-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKey
ASCHYXNZAOMSLM-UHFFFAOYSA-N
Compound name
2-[2-methylpropyl(pent-4-yn-2-ylcarbamoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1474 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.154676 160.3
[M+Na]+ 263.136618 165.2
[M-H]- 239.140124 159.1
[M+NH4]+ 258.181223 174.9
[M+K]+ 279.110558 165.2
[M+H-H2O]+ 223.144660 148.1
[M+HCOO]- 285.145601 174.9
[M+CH3COO]- 299.161251 206.8
[M+Na-2H]- 261.122066 157.9
[M]+ 240.14685142 155.5
[M]- 240.14794858 155.5
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.