CID 3064627

105124-59-2

Structural Information

Molecular Formula
C15H19NO3
SMILES
C1C[C@H]2[C@H](C3=CC=CC=C3C1)OCCN2CC(=O)O
InChI
InChI=1S/C15H19NO3/c17-14(18)10-16-8-9-19-15-12-6-2-1-4-11(12)5-3-7-13(15)16/h1-2,4,6,13,15H,3,5,7-10H2,(H,17,18)/t13-,15-/m0/s1
InChIKey
IJULNHKIRMBJKV-ZFWWWQNUSA-N
Compound name
2-[(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1365 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14378 154.9
[M+Na]+ 284.12572 158.7
[M-H]- 260.12922 158.3
[M+NH4]+ 279.17032 169.1
[M+K]+ 300.09966 160.1
[M+H-H2O]+ 244.13376 148.7
[M+HCOO]- 306.13470 167.3
[M+CH3COO]- 320.15035 164.6
[M+Na-2H]- 282.11117 159.8
[M]+ 261.13595 148.9
[M]- 261.13705 148.9
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.