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]+ 158.117556 128.7
[M+Na]+ 180.099498 132.1
[M-H]- 156.103004 130.2
[M+NH4]+ 175.144103 146.1
[M+K]+ 196.073438 135.6
[M+H-H2O]+ 140.107540 122.9
[M+HCOO]- 202.108481 145.5
[M+CH3COO]- 216.124131 176.7
[M+Na-2H]- 178.084946 132.1
[M]+ 157.10973142 121.6
[M]- 157.11082858 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