CID 4294021

1214079-50-1

Structural Information

Molecular Formula
C8H15NO2
SMILES
CN1CCCCCC1C(=O)O
InChI
InChI=1S/C8H15NO2/c1-9-6-4-2-3-5-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey
ZIXXDILCCSWEGB-UHFFFAOYSA-N
Compound name
1-methylazepane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

157.11028 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.11756 128.7
[M+Na]+ 180.09950 132.1
[M-H]- 156.10300 130.2
[M+NH4]+ 175.14410 146.1
[M+K]+ 196.07344 135.6
[M+H-H2O]+ 140.10754 122.9
[M+HCOO]- 202.10848 145.5
[M+CH3COO]- 216.12413 176.7
[M+Na-2H]- 178.08495 132.1
[M]+ 157.10973 121.6
[M]- 157.11083 121.6
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