CID 52865

Brn 5056062

Structural Information

Molecular Formula
C14H21N3O2S
SMILES
CN(C)CCCSC1=NC2=CC(=C(C=C2N1)OC)OC
InChI
InChI=1S/C14H21N3O2S/c1-17(2)6-5-7-20-14-15-10-8-12(18-3)13(19-4)9-11(10)16-14/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKey
XVRQTGMNLJXGJF-UHFFFAOYSA-N
Compound name
3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13544 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14272 167.4
[M+Na]+ 318.12466 176.7
[M-H]- 294.12816 170.0
[M+NH4]+ 313.16926 184.1
[M+K]+ 334.09860 173.3
[M+H-H2O]+ 278.13270 160.0
[M+HCOO]- 340.13364 185.1
[M+CH3COO]- 354.14929 205.6
[M+Na-2H]- 316.11011 169.0
[M]+ 295.13489 176.2
[M]- 295.13599 176.2
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.