CID 61368079

2-[(3-methoxyphenyl)methanesulfinyl]-1h-1,3-benzodiazol-6-amine dihydrochloride

Structural Information

Molecular Formula
C15H15N3O2S
SMILES
COC1=CC=CC(=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)N
InChI
InChI=1S/C15H15N3O2S/c1-20-12-4-2-3-10(7-12)9-21(19)15-17-13-6-5-11(16)8-14(13)18-15/h2-8H,9,16H2,1H3,(H,17,18)
InChIKey
ZBGQTAHDMYYALW-UHFFFAOYSA-N
Compound name
2-[(3-methoxyphenyl)methylsulfinyl]-3H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0885 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09578 166.1
[M+Na]+ 324.07772 176.4
[M-H]- 300.08122 170.6
[M+NH4]+ 319.12232 181.1
[M+K]+ 340.05166 170.3
[M+H-H2O]+ 284.08576 158.6
[M+HCOO]- 346.08670 183.2
[M+CH3COO]- 360.10235 177.6
[M+Na-2H]- 322.06317 168.5
[M]+ 301.08795 169.4
[M]- 301.08905 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.