CID 15183849

2-azaniumyl-2-deoxyisochorismate

Structural Information

Molecular Formula
C10H11NO5
SMILES
C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)C(=O)O
InChI
InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKey
OKLGKGPAZUNROU-YUMQZZPRSA-N
Compound name
(5S,6S)-6-amino-5-(1-carboxyethenoxy)cyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

192
Patents

225.06372 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 146.3
[M+Na]+ 248.05294 152.0
[M-H]- 224.05644 146.7
[M+NH4]+ 243.09754 162.1
[M+K]+ 264.02688 150.5
[M+H-H2O]+ 208.06098 140.5
[M+HCOO]- 270.06192 165.0
[M+CH3COO]- 284.07757 187.3
[M+Na-2H]- 246.03839 146.2
[M]+ 225.06317 143.5
[M]- 225.06427 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe