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

literature stripe

Patent stripe

patents stripe