CID 130147

108499-48-5

Structural Information

Molecular Formula
C18H21N3O3S
SMILES
CCNC1=CC=CC=C1CS(=O)C2=NC3=CC(=C(C=C3N2)OC)OC
InChI
InChI=1S/C18H21N3O3S/c1-4-19-13-8-6-5-7-12(13)11-25(22)18-20-14-9-16(23-2)17(24-3)10-15(14)21-18/h5-10,19H,4,11H2,1-3H3,(H,20,21)
InChIKey
YAMSJFSCDATXNU-UHFFFAOYSA-N
Compound name
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-ethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

359.13037 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.13765 183.3
[M+Na]+ 382.11959 196.2
[M+NH4]+ 377.16419 189.9
[M+K]+ 398.09353 189.3
[M-H]- 358.12309 186.3
[M+Na-2H]- 380.10504 189.2
[M]+ 359.12982 186.4
[M]- 359.13092 186.4
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