CID 448825

(2s,3s)-trans-2,3-dihydro-3-hydroxyanthranilic acid

Structural Information

Molecular Formula
C7H9NO3
SMILES
C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O
InChI
InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1
InChIKey
XBTXTLKLSHACSS-WDSKDSINSA-N
Compound name
(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

99
Patents

155.05824 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.065516 129.9
[M+Na]+ 178.047458 137.2
[M-H]- 154.050964 130.8
[M+NH4]+ 173.092063 149.1
[M+K]+ 194.021398 135.2
[M+H-H2O]+ 138.055500 124.8
[M+HCOO]- 200.056441 150.8
[M+CH3COO]- 214.072091 173.3
[M+Na-2H]- 176.032906 133.7
[M]+ 155.05769142 125.8
[M]- 155.05878858 125.8
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