CID 491109

1-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C22H22N2O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)OCCO5
InChI
InChI=1S/C22H22N2O4/c25-22(26)15-6-8-18-17(12-15)23-21(24(18)16-4-2-1-3-5-16)14-7-9-19-20(13-14)28-11-10-27-19/h6-9,12-13,16H,1-5,10-11H2,(H,25,26)
InChIKey
QGVHAYMTLOXZKP-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.15796 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.165236 187.8
[M+Na]+ 401.147178 193.5
[M-H]- 377.150684 195.8
[M+NH4]+ 396.191783 196.3
[M+K]+ 417.121118 190.1
[M+H-H2O]+ 361.155220 177.4
[M+HCOO]- 423.156161 198.8
[M+CH3COO]- 437.171811 196.2
[M+Na-2H]- 399.132626 189.0
[M]+ 378.15741142 185.6
[M]- 378.15850858 185.6
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

No patent data available for this compound.