CID 1268102

Dtxsid401254854

Structural Information

Molecular Formula
C8H11NO2
SMILES
C1C=CCC(=C1)[C@H](C(=O)O)N
InChI
InChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1
InChIKey
JBJJTCGQCRGNOL-SSDOTTSWSA-N
Compound name
(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

366
Patents

153.07898 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 132.1
[M+Na]+ 176.06820 137.3
[M-H]- 152.07170 133.6
[M+NH4]+ 171.11280 151.5
[M+K]+ 192.04214 136.0
[M+H-H2O]+ 136.07624 126.5
[M+HCOO]- 198.07718 153.1
[M+CH3COO]- 212.09283 175.1
[M+Na-2H]- 174.05365 136.0
[M]+ 153.07843 127.4
[M]- 153.07953 127.4
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.