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]+ 379.16524 187.8
[M+Na]+ 401.14718 193.5
[M-H]- 377.15068 195.8
[M+NH4]+ 396.19178 196.3
[M+K]+ 417.12112 190.1
[M+H-H2O]+ 361.15522 177.4
[M+HCOO]- 423.15616 198.8
[M+CH3COO]- 437.17181 196.2
[M+Na-2H]- 399.13263 189.0
[M]+ 378.15741 185.6
[M]- 378.15851 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.