CID 244832

80009-72-9

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC(C(C(C(C1=NC2=CC=CC=C2N1)O)O)O)O
InChI
InChI=1S/C12H16N2O4/c1-6(15)9(16)10(17)11(18)12-13-7-4-2-3-5-8(7)14-12/h2-6,9-11,15-18H,1H3,(H,13,14)
InChIKey
WGXKZQWMINLDMP-UHFFFAOYSA-N
Compound name
1-(1H-benzimidazol-2-yl)pentane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

252.11101 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 156.1
[M+Na]+ 275.10023 161.6
[M-H]- 251.10373 151.7
[M+NH4]+ 270.14483 169.5
[M+K]+ 291.07417 158.3
[M+H-H2O]+ 235.10827 149.8
[M+HCOO]- 297.10921 168.3
[M+CH3COO]- 311.12486 184.1
[M+Na-2H]- 273.08568 156.7
[M]+ 252.11046 153.5
[M]- 252.11156 153.5
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

patents stripe