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

49
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 182.4
[M+Na]+ 382.11959 191.7
[M-H]- 358.12309 187.1
[M+NH4]+ 377.16419 195.3
[M+K]+ 398.09353 186.0
[M+H-H2O]+ 342.12763 174.2
[M+HCOO]- 404.12857 199.1
[M+CH3COO]- 418.14422 213.6
[M+Na-2H]- 380.10504 183.8
[M]+ 359.12982 189.3
[M]- 359.13092 189.3
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.