CID 317001

1094598-19-2

Structural Information

Molecular Formula
C7H15NO2
SMILES
CC(C)NCCCC(=O)O
InChI
InChI=1S/C7H15NO2/c1-6(2)8-5-3-4-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)
InChIKey
SMCBROTVHCSQQT-UHFFFAOYSA-N
Compound name
4-(propan-2-ylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

145.11028 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.11756 133.9
[M+Na]+ 168.09950 139.2
[M-H]- 144.10300 132.6
[M+NH4]+ 163.14410 154.2
[M+K]+ 184.07344 138.9
[M+H-H2O]+ 128.10754 128.9
[M+HCOO]- 190.10848 155.5
[M+CH3COO]- 204.12413 177.1
[M+Na-2H]- 166.08495 137.4
[M]+ 145.10973 133.6
[M]- 145.11083 133.6
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