CID 388076

Nsc682539

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CC1(C(CCC(O1)(C)C2=NC3=CC=CC=C3N2)C(=O)O)C
InChI
InChI=1S/C16H20N2O3/c1-15(2)10(13(19)20)8-9-16(3,21-15)14-17-11-6-4-5-7-12(11)18-14/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
GRIDATQBSWINOD-UHFFFAOYSA-N
Compound name
6-(1H-benzimidazol-2-yl)-2,2,6-trimethyloxane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1474 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 165.7
[M+Na]+ 311.136618 174.7
[M-H]- 287.140124 169.4
[M+NH4]+ 306.181223 182.9
[M+K]+ 327.110558 171.3
[M+H-H2O]+ 271.144660 158.8
[M+HCOO]- 333.145601 180.4
[M+CH3COO]- 347.161251 176.8
[M+Na-2H]- 309.122066 170.0
[M]+ 288.14685142 165.3
[M]- 288.14794858 165.3
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.