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]+ 289.15468 165.7
[M+Na]+ 311.13662 174.7
[M-H]- 287.14012 169.4
[M+NH4]+ 306.18122 182.9
[M+K]+ 327.11056 171.3
[M+H-H2O]+ 271.14466 158.8
[M+HCOO]- 333.14560 180.4
[M+CH3COO]- 347.16125 176.8
[M+Na-2H]- 309.12207 170.0
[M]+ 288.14685 165.3
[M]- 288.14795 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.