CID 474511

Chembl278628

Structural Information

Molecular Formula
C15H15N3O2S
SMILES
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=CC=CC=C3N
InChI
InChI=1S/C15H15N3O2S/c1-20-11-6-7-13-14(8-11)18-15(17-13)21(19)9-10-4-2-3-5-12(10)16/h2-8H,9,16H2,1H3,(H,17,18)
InChIKey
HIKIVEULTGVDNI-UHFFFAOYSA-N
Compound name
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

301.0885 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.095776 166.1
[M+Na]+ 324.077718 176.4
[M-H]- 300.081224 170.6
[M+NH4]+ 319.122323 181.1
[M+K]+ 340.051658 170.3
[M+H-H2O]+ 284.085760 158.6
[M+HCOO]- 346.086701 183.2
[M+CH3COO]- 360.102351 177.6
[M+Na-2H]- 322.063166 168.5
[M]+ 301.08795142 169.4
[M]- 301.08904858 169.4
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