CID 388081

Nsc682544

Structural Information

Molecular Formula
C16H18Cl2N2O3
SMILES
CC1(C(CCC(O1)(C)C2=NC3=CC(=C(C=C3N2)Cl)Cl)C(=O)O)C
InChI
InChI=1S/C16H18Cl2N2O3/c1-15(2)8(13(21)22)4-5-16(3,23-15)14-19-11-6-9(17)10(18)7-12(11)20-14/h6-8H,4-5H2,1-3H3,(H,19,20)(H,21,22)
InChIKey
QSPIKFKGKSSIKJ-UHFFFAOYSA-N
Compound name
6-(5,6-dichloro-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

356.06946 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07674 174.3
[M+Na]+ 379.05868 185.8
[M-H]- 355.06218 177.7
[M+NH4]+ 374.10328 190.5
[M+K]+ 395.03262 180.0
[M+H-H2O]+ 339.06672 168.9
[M+HCOO]- 401.06766 179.4
[M+CH3COO]- 415.08331 184.9
[M+Na-2H]- 377.04413 176.3
[M]+ 356.06891 177.7
[M]- 356.07001 177.8
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

No patent data available for this compound.