CID 3009994

(2r,3s)-2,3-dihydroxy-3-(5-methoxy-1h-benzimidazol-2-yl)propanoic acid

Structural Information

Molecular Formula
C11H12N2O5
SMILES
COC1=CC2=C(C=C1)N=C(N2)[C@@H]([C@H](C(=O)O)O)O
InChI
InChI=1S/C11H12N2O5/c1-18-5-2-3-6-7(4-5)13-10(12-6)8(14)9(15)11(16)17/h2-4,8-9,14-15H,1H3,(H,12,13)(H,16,17)/t8-,9-/m1/s1
InChIKey
CRZUIRSOKRVYNW-RKDXNWHRSA-N
Compound name
(2R,3S)-2,3-dihydroxy-3-(6-methoxy-1H-benzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.07462 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08190 152.5
[M+Na]+ 275.06384 160.2
[M-H]- 251.06734 150.0
[M+NH4]+ 270.10844 166.8
[M+K]+ 291.03778 157.4
[M+H-H2O]+ 235.07188 146.2
[M+HCOO]- 297.07282 168.0
[M+CH3COO]- 311.08847 185.0
[M+Na-2H]- 273.04929 154.7
[M]+ 252.07407 153.2
[M]- 252.07517 153.2
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

No patent data available for this compound.