CID 474505

Chembl20315

Structural Information

Molecular Formula
C18H21N3O3S
SMILES
CC1=CC(=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)N
InChI
InChI=1S/C18H21N3O3S/c1-10-7-14(19)13(11(2)17(10)24-4)9-25(22)18-20-15-6-5-12(23-3)8-16(15)21-18/h5-8H,9,19H2,1-4H3,(H,20,21)
InChIKey
AQTPDRUJRKIGDI-UHFFFAOYSA-N
Compound name
4-methoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

359.13037 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.13765 183.9
[M+Na]+ 382.11959 194.9
[M-H]- 358.12309 188.9
[M+NH4]+ 377.16419 197.2
[M+K]+ 398.09353 188.9
[M+H-H2O]+ 342.12763 176.3
[M+HCOO]- 404.12857 199.9
[M+CH3COO]- 418.14422 215.8
[M+Na-2H]- 380.10504 182.8
[M]+ 359.12982 190.7
[M]- 359.13092 190.7
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.