CID 39030

5h-benzocycloheptene-2-propanoic acid, 6,7,8,9-tetrahydro-alpha-amino-, hydrochloride

Structural Information

Molecular Formula
C14H19NO2
SMILES
C1CCC2=C(CC1)C=C(C=C2)CC(C(=O)O)N
InChI
InChI=1S/C14H19NO2/c15-13(14(16)17)9-10-6-7-11-4-2-1-3-5-12(11)8-10/h6-8,13H,1-5,9,15H2,(H,16,17)
InChIKey
AQJKKLJZKGACIW-UHFFFAOYSA-N
Compound name
2-amino-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.14159 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.14887 150.1
[M+Na]+ 256.13081 152.6
[M-H]- 232.13431 153.2
[M+NH4]+ 251.17541 166.3
[M+K]+ 272.10475 154.4
[M+H-H2O]+ 216.13885 145.1
[M+HCOO]- 278.13979 167.1
[M+CH3COO]- 292.15544 193.5
[M+Na-2H]- 254.11626 152.6
[M]+ 233.14104 142.7
[M]- 233.14214 142.7
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.